(2S,3S)-1-methyl-5-oxo-2-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 119649
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: [C@H]1([C@H](N(C(=O)C1)C)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1CC(=O)N([C@@H]1c1cccnc1)C
• InChI: InChI=1S/C11H12N2O3/c1-13-9(14)5-8(11(15)16)10(13)7-3-2-4-12-6-7/h2-4,6,8,10H,5H2,1H3,(H,15,16)/t8-,10+/m0/s1
• InChIKey: DEYLVDCFTICBTB-WCBMZHEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-1-methyl-5-oxo-2-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (2S,3S)-1-methyl-5-oxo-2-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• Synonyms: trans-4-Cotininecarboxylic acid; (2S,3S)-1-methyl-5-oxo-2-(pyridin-3-yl)pyrrolidine-3-carboxylic acid; 反式-4-可替宁羧酸

Database IDs

• CAS Number: 33224-01-0
• MDL Number: MFCD00075394
• PubChem SID: 24861513; 162107712
• PubChem CID: 671220

CALCULATED PROPERTIES

• Acid pKa: 3.7754128
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9685076
• LogD (pH = 7.4): -3.5595684
• Log P: -1.3200238
• Molar Refractivity: 55.3664 cm^3
• Polarizability: 21.528112 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194-195 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Description: Enol in DMSO
• Empirical Formula (Hill Notation): C11H12N2O3
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

InterBioScreen - BB_NC-1522

Keto-enol. tautomers

Sigma Aldrich - 347574

Packaging
5 g in glass bottle