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tert-butyl 7-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate - 97%, high purity , CAS No.960305-55-9
Basic Description
Synonyms
960305-55-9 | 2-BOC-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-7-METHANOL | tert-Butyl 7-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate | TERT-BUTYL 7-(HYDROXYMETHYL)-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXYLATE | MFCD12408146 | tert-butyl 7-(hydroxymethy
Specifications & Purity
≥97%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Tetrahydroisoquinolines
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Tetrahydroisoquinolines
Alternative Parents
Benzenoids Carbamate esters Tertiary amines Azacyclic compounds Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Tetrahydroisoquinoline - Benzenoid - Carbamic acid ester - Tertiary amine - Azacycle - Hydrocarbon derivative - Aromatic alcohol - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Alcohol - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
External Descriptors
Not available
Data sources
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.
Names and Identifiers
IUPAC Name
tert-butyl 7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
INCHI
InChI=1S/C15H21NO3/c1-15(2,3)19-14(18)16-7-6-12-5-4-11(10-17)8-13(12)9-16/h4-5,8,17H,6-7,9-10H2,1-3H3
InChIKey
CIBOPYLOTAXPDB-UHFFFAOYSA-N
Smiles
CC(C)(C)OC(=O)N1CCC2=C(C1)C=C(C=C2)CO
Isomeric SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)C=C(C=C2)CO
PubChem CID
58398107
Molecular Weight
263.34
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
263.330 g/mol
XLogP3
1.800
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
263.152 Da
Monoisotopic Mass
263.152 Da
Topological Polar Surface Area
49.800 Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
324.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
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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