2-[(2-hydroxycyclopentyl)(methyl)amino]acetic acid

• ChemBase ID: 235406
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: N(C1C(O)CCC1)(CC(=O)O)C
• Canonical SMILES: OC(=O)CN(C1CCCC1O)C
• InChI: InChI=1S/C8H15NO3/c1-9(5-8(11)12)6-3-2-4-7(6)10/h6-7,10H,2-5H2,1H3,(H,11,12)
• InChIKey: NIBNFCCQFBSUJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-hydroxycyclopentyl)(methyl)amino]acetic acid
• IUPAC Traditional name: [(2-hydroxycyclopentyl)(methyl)amino]acetic acid
• Synonyms: 2-[(2-hydroxycyclopentyl)(methyl)amino]acetic acid

Database IDs

• MDL Number: MFCD12764669
• PubChem SID: 164291316
• PubChem CID: 60885872

CALCULATED PROPERTIES

• Acid pKa: 1.7238436
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.782442
• LogD (pH = 7.4): -2.783169
• Log P: -2.7824225
• Molar Refractivity: 43.8474 cm^3
• Polarizability: 17.444298 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): -1.517

Product Information

• Purity: 95%