methyl pyrrolidine-3-carboxylate hydrochloride

• ChemBase ID: 265695
• Molecular Formular: C6H12ClNO2
• Molecular Mass: 165.61798
• Monoisotopic Mass: 165.05565631
• SMILES: C(=O)(C1CNCC1)OC.Cl
• Canonical SMILES: COC(=O)C1CNCC1.Cl
• InChI: InChI=1S/C6H11NO2.ClH/c1-9-6(8)5-2-3-7-4-5;/h5,7H,2-4H2,1H3;1H
• InChIKey: VVBSXSVVMNGQIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl pyrrolidine-3-carboxylate hydrochloride
• IUPAC Traditional name: methyl pyrrolidine-3-carboxylate hydrochloride
• Synonyms: methyl pyrrolidine-3-carboxylate hydrochloride; Pyrrolidine-3-carboxylic acid methyl ester hydrochloride

Database IDs

• CAS Number: 198959-37-4
• MDL Number: MFCD08436169
• PubChem SID: 164321605
• PubChem CID: 19261352

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.487749
• LogD (pH = 7.4): -2.888734
• Log P: -0.26253498
• Molar Refractivity: 33.0894 cm^3
• Polarizability: 13.364334 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 64°C
• Hydrophobicity(logP): -0.024

Product Information

• Purity: 95%; 95+%; 97%