1-methylpyrrolidine-2-carboxylic acid hydrate

• ChemBase ID: 266273
• Molecular Formular: C6H13NO3
• Molecular Mass: 147.17232
• Monoisotopic Mass: 147.08954328
• SMILES: N1(C(C(=O)O)CCC1)C.O
• Canonical SMILES: CN1CCCC1C(=O)O.O
• InChI: InChI=1S/C6H11NO2.H2O/c1-7-4-2-3-5(7)6(8)9;/h5H,2-4H2,1H3,(H,8,9);1H2
• InChIKey: IXBKFJZWNAVSHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylpyrrolidine-2-carboxylic acid hydrate
• IUPAC Traditional name: 1-methylpyrrolidine-2-carboxylic acid hydrate
• Synonyms: 1-methylpyrrolidine-2-carboxylic acid hydrate

Database IDs

• MDL Number: MFCD00457609
• PubChem SID: 164322183
• PubChem CID: 2849411

CALCULATED PROPERTIES

• Acid pKa: 1.7570719
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.444707
• LogD (pH = 7.4): -2.445056
• Log P: -2.4446738
• Molar Refractivity: 33.359 cm^3
• Polarizability: 13.120767 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): -1.537

Product Information

• Purity: 95%