2-(benzylcarbamoyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 43452
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: C1(C(C1)C(=O)O)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(C1CC1C(=O)O)NCc1ccccc1
• InChI: InChI=1S/C12H13NO3/c14-11(9-6-10(9)12(15)16)13-7-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,13,14)(H,15,16)
• InChIKey: FUWHNFZMBCQYGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylcarbamoyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-(benzylcarbamoyl)cyclopropane-1-carboxylic acid
• Synonyms: 2-[(benzylamino)carbonyl]cyclopropanecarboxylic acid; 2-[(Benzylamino)carbonyl]-cyclopropanecarboxylicacid; 2-(Benzylcarbamoyl)cyclopropanecarboxylic acid

Database IDs

• MDL Number: MFCD12025898
• PubChem SID: 162048215
• PubChem CID: 45588242

CALCULATED PROPERTIES

• Acid pKa: 4.26792
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.334228
• LogD (pH = 7.4): -2.0657134
• Log P: 0.9204016
• Molar Refractivity: 57.6143 cm^3
• Polarizability: 22.389492 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 94 °C; 93-94°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%