2-(cyclopropylamino)acetic acid

• ChemBase ID: 117062
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: C1(CC1)NCC(=O)O
• Canonical SMILES: OC(=O)CNC1CC1
• InChI: InChI=1S/C5H9NO2/c7-5(8)3-6-4-1-2-4/h4,6H,1-3H2,(H,7,8)
• InChIKey: DXQCCQKRNWMECV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylamino)acetic acid
• IUPAC Traditional name: (cyclopropylamino)acetic acid
• Synonyms: N-cyclopropylglycine hydrocloride; 2-(cyclopropylamino)acetic acid

Database IDs

• MDL Number: MFCD11857911; MFCD11185506
• PubChem SID: 162101846
• PubChem CID: 21197388

CALCULATED PROPERTIES

• Acid pKa: 1.9792962
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7206736
• LogD (pH = 7.4): -2.7213461
• Log P: -2.7206209
• Molar Refractivity: 27.9892 cm^3
• Polarizability: 11.294152 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Partition Coefficient: 0.057
• Hydrophobicity(logP): -2.77

Product Information

• Purity: 95%
• Salt Data: HCl