3-amino-2-(cyclopentylmethyl)propanoic acid hydrochloride

• ChemBase ID: 275416
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: C(C(=O)O)(CC1CCCC1)CN.Cl
• Canonical SMILES: NCC(C(=O)O)CC1CCCC1.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c10-6-8(9(11)12)5-7-3-1-2-4-7;/h7-8H,1-6,10H2,(H,11,12);1H
• InChIKey: SETBWRFJEUGTKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-(cyclopentylmethyl)propanoic acid hydrochloride
• IUPAC Traditional name: 3-amino-2-(cyclopentylmethyl)propanoic acid hydrochloride
• Synonyms: 3-amino-2-(cyclopentylmethyl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD18917349
• PubChem SID: 164331326
• PubChem CID: 54593669

CALCULATED PROPERTIES

• Acid pKa: 4.2821374
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0494438
• LogD (pH = 7.4): -1.0291147
• Log P: -1.0292298
• Molar Refractivity: 46.4277 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): -0.743

Product Information

• Purity: 95%