2-{[1-(hydroxymethyl)cyclopentyl]amino}propanoic acid hydrochloride

• ChemBase ID: 249200
• Molecular Formular: C9H18ClNO3
• Molecular Mass: 223.69712
• Monoisotopic Mass: 223.09752112
• SMILES: C(=O)(C(NC1(CO)CCCC1)C)O.Cl
• Canonical SMILES: OCC1(CCCC1)NC(C(=O)O)C.Cl
• InChI: InChI=1S/C9H17NO3.ClH/c1-7(8(12)13)10-9(6-11)4-2-3-5-9;/h7,10-11H,2-6H2,1H3,(H,12,13);1H
• InChIKey: NRFQXHKTXPBFNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(hydroxymethyl)cyclopentyl]amino}propanoic acid hydrochloride
• IUPAC Traditional name: 2-{[1-(hydroxymethyl)cyclopentyl]amino}propanoic acid hydrochloride
• Synonyms: 2-{[1-(hydroxymethyl)cyclopentyl]amino}propanoic acid hydrochloride

Database IDs

• PubChem SID: 164305110
• PubChem CID: 71758691

CALCULATED PROPERTIES

• Acid pKa: 2.0579658
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0291965
• LogD (pH = 7.4): -2.0295835
• Log P: -2.0291216
• Molar Refractivity: 47.867 cm^3
• Polarizability: 19.27312 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.898

Product Information

• Purity: 95%