2-(benzylamino)-2-cyclopropylacetic acid

• ChemBase ID: 285002
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: C1(C(NCc2ccccc2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C(C1CC1)NCc1ccccc1
• InChI: InChI=1S/C12H15NO2/c14-12(15)11(10-6-7-10)13-8-9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2,(H,14,15)
• InChIKey: NXJFQNBUMIJRNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)-2-cyclopropylacetic acid
• IUPAC Traditional name: (benzylamino)(cyclopropyl)acetic acid
• Synonyms: 2-(benzylamino)-2-cyclopropylacetic acid

Database IDs

• CAS Number: 323586-38-5
• MDL Number: MFCD13190411
• PubChem SID: 180670533
• PubChem CID: 56828508

CALCULATED PROPERTIES

• Acid pKa: 2.0444365
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.46919408
• LogD (pH = 7.4): -0.46997228
• Log P: -0.46913266
• Molar Refractivity: 57.0779 cm^3
• Polarizability: 22.680578 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): -1.056

Product Information

• Purity: 95%; 98%