1-(2-methylpropyl)pyrrolidine-3-carboxylic acid hydrochloride

• ChemBase ID: 238025
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: C1(C(=O)O)CN(CC1)CC(C)C.Cl
• Canonical SMILES: CC(CN1CCC(C1)C(=O)O)C.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-7(2)5-10-4-3-8(6-10)9(11)12;/h7-8H,3-6H2,1-2H3,(H,11,12);1H
• InChIKey: WHEZFHNTUNVHCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)pyrrolidine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-(2-methylpropyl)pyrrolidine-3-carboxylic acid hydrochloride
• Synonyms: 1-(2-methylpropyl)pyrrolidine-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD22375328
• PubChem SID: 164293935
• PubChem CID: 71756067

CALCULATED PROPERTIES

• Acid pKa: 3.9064424
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5207807
• LogD (pH = 7.4): -1.5120528
• Log P: -1.5120957
• Molar Refractivity: 47.3592 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): -0.756

Product Information

• Purity: 95%