2-[cyclopentyl(methyl)amino]-2-methylpropanoic acid hydrochloride

• ChemBase ID: 245195
• Molecular Formular: C10H20ClNO2
• Molecular Mass: 221.7243
• Monoisotopic Mass: 221.11825657
• SMILES: C(N(C1CCCC1)C)(C(=O)O)(C)C.Cl
• Canonical SMILES: CN(C(C(=O)O)(C)C)C1CCCC1.Cl
• InChI: InChI=1S/C10H19NO2.ClH/c1-10(2,9(12)13)11(3)8-6-4-5-7-8;/h8H,4-7H2,1-3H3,(H,12,13);1H
• InChIKey: NYBHQGSVQLIYEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[cyclopentyl(methyl)amino]-2-methylpropanoic acid hydrochloride
• IUPAC Traditional name: 2-[cyclopentyl(methyl)amino]-2-methylpropanoic acid hydrochloride
• Synonyms: 2-[cyclopentyl(methyl)amino]-2-methylpropanoic acid hydrochloride

Database IDs

• MDL Number: MFCD22741310
• PubChem SID: 164301105
• PubChem CID: 71757665

CALCULATED PROPERTIES

• Acid pKa: 2.028846
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.70651686
• LogD (pH = 7.4): -0.7064601
• Log P: -0.7064237
• Molar Refractivity: 51.6931 cm^3
• Polarizability: 20.459267 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 2.188

Product Information

• Purity: 95%