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3-(hydroxymethyl)pyrrolidin-2-one - 97%, high purity , CAS No.76220-94-5
Basic Description
Synonyms
3-(Hydroxymethyl)pyrrolidin-2-one | 76220-94-5 | 3-(hydroxymethyl)-2-pyrrolidinone | MFCD18074198 | SCHEMBL4409894 | AMY34785 | AKOS006356818 | SB11884 | AS-51247 | SY045413 | CS-0051681 | EN300-180167 | P12214 | A865534 | Z1203746842
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyrrolidines
Subclass
Pyrrolidones
Intermediate Tree Nodes
Not available
Direct Parent
Pyrrolidine-2-ones
Alternative Parents
Secondary carboxylic acid amides Lactams Azacyclic compounds Primary alcohols Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic heteromonocyclic compounds
Substituents
2-pyrrolidone - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Alcohol - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as pyrrolidine-2-ones. These are pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring.
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
3-(hydroxymethyl)pyrrolidin-2-one
INCHI
InChI=1S/C5H9NO2/c7-3-4-1-2-6-5(4)8/h4,7H,1-3H2,(H,6,8)
InChIKey
PMVLHRHRTOBBHS-UHFFFAOYSA-N
Smiles
C1CNC(=O)C1CO
Isomeric SMILES
C1CNC(=O)C1CO
Molecular Weight
115.1305
Reaxy-Rn
4960312
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4960312&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
115.130 g/mol
XLogP3
-0.500
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
1
Exact Mass
115.063 Da
Monoisotopic Mass
115.063 Da
Topological Polar Surface Area
49.300 Ų
Heavy Atom Count
8
Formal Charge
0
Complexity
103.000
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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