3-methyl-2-(pyrrolidin-1-yl)butanoic acid hydrochloride

• ChemBase ID: 262327
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: N1(C(C(=O)O)C(C)C)CCCC1.Cl
• Canonical SMILES: CC(C(C(=O)O)N1CCCC1)C.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-7(2)8(9(11)12)10-5-3-4-6-10;/h7-8H,3-6H2,1-2H3,(H,11,12);1H
• InChIKey: LWGVJVSGHBXHDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(pyrrolidin-1-yl)butanoic acid hydrochloride
• IUPAC Traditional name: 3-methyl-2-(pyrrolidin-1-yl)butanoic acid hydrochloride
• Synonyms: 3-methyl-2-(pyrrolidin-1-yl)butanoic acid hydrochloride

Database IDs

• MDL Number: MFCD12913132
• PubChem SID: 164318237
• PubChem CID: 45792033

CALCULATED PROPERTIES

• Acid pKa: 1.9990493
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2006769
• LogD (pH = 7.4): -1.2006353
• Log P: -1.2005943
• Molar Refractivity: 47.1032 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: 196 - 198°C
• Hydrophobicity(logP): -0.14

Product Information

• Purity: 95%