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3-methyl-2-{[(pyridin-3-yl)methyl]amino}butanoic acid - 97%, high purity , CAS No.1396962-65-4

COA

Grade & Purity:

≥97%

Cas Number: 1396962-65-4
MDL number: MFCD08442992 MFCD11798841
PubChem CID: 16769765

In stock

Item Number

M628901

Grouped product items
SKU	Size	Availability	Price	Qty
M628901-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$371.90
M628901-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,655.90

Basic Description

Synonyms	1396962-65-4 \| (Pyridin-3-ylmethyl)valine \| SCHEMBL8843480 \| F86083 \| AKOS000126038 \| 3-methyl-2-{[(pyridin-3-yl)methyl]amino}butanoic acid \| CS-0273732 \| 3-Methyl-2-((pyridin-3-ylmethyl)amino)butanoic acid \| DTXSID701306365 \| 3-methyl-2-(pyridin-3-ylmeth
Specifications & Purity	≥97%
Storage Temp	Room temperature
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic acids and derivatives
  - Class Carboxylic acids and derivatives
    - Subclass Amino acids, peptides, and analogues
      - Level5 Amino acids and derivatives
        Level6 Alpha amino acids and derivatives
        Level7 Valine and derivatives

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Amino acids, peptides, and analogues
Intermediate Tree Nodes	Amino acids and derivatives - Alpha amino acids and derivatives
Direct Parent	Valine and derivatives
Alternative Parents	Methylpyridines Hydroxypyridines Heteroaromatic compounds Amino acids Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Azacyclic compounds Aldimines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Valine or derivatives - Methylpyridine - Hydroxypyridine - Pyridine - Heteroaromatic compound - Amino acid - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Secondary amine - Monocarboxylic acid or derivatives - Secondary aliphatic amine - Carboxylic acid - Aldimine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Imine - Amine - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	3-methyl-2-(pyridin-3-ylmethylamino)butanoic acid
INCHI	InChI=1S/C11H16N2O2/c1-8(2)10(11(14)15)13-7-9-4-3-5-12-6-9/h3-6,8,10,13H,7H2,1-2H3,(H,14,15)
InChIKey	IAJYKFWSMDDAEH-UHFFFAOYSA-N
Smiles	CC(C)C(C(=O)O)NCC1=CN=CC=C1
Isomeric SMILES	CC(C)C(C(=O)O)NCC1=CN=CC=C1
Alternate CAS	1396962-65-4
PubChem CID	16769765

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	208.260 g/mol
XLogP3	-1.100
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	208.121 Da
Monoisotopic Mass	208.121 Da
Topological Polar Surface Area	62.200 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	207.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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