2-(4-cyclopropaneamidophenyl)acetic acid

• ChemBase ID: 283905
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: C(=O)(C1CC1)Nc1ccc(CC(=O)O)cc1
• Canonical SMILES: O=C(C1CC1)Nc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C12H13NO3/c14-11(15)7-8-1-5-10(6-2-8)13-12(16)9-3-4-9/h1-2,5-6,9H,3-4,7H2,(H,13,16)(H,14,15)
• InChIKey: BVWJWGOECZCPCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyclopropaneamidophenyl)acetic acid
• IUPAC Traditional name: (4-cyclopropaneamidophenyl)acetic acid
• Synonyms: 2-(4-cyclopropaneamidophenyl)acetic acid; {4-[(cyclopropylcarbonyl)amino]phenyl}acetic acid

Database IDs

• CAS Number: 832681-49-9
• MDL Number: MFCD06091613
• PubChem SID: 180669436
• PubChem CID: 1255957

CALCULATED PROPERTIES

• Acid pKa: 3.885512
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.0088380715
• LogD (pH = 7.4): -1.5925153
• Log P: 1.6285007
• Molar Refractivity: 59.6278 cm^3
• Polarizability: 22.376976 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.017

Product Information

• Purity: 95%