1-{[(benzyloxy)carbonyl]amino}cyclopropane-1-carboxylic acid

• ChemBase ID: 68081
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: C1(CC1)(C(=O)O)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(NC1(CC1)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C12H13NO4/c14-10(15)12(6-7-12)13-11(16)17-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,16)(H,14,15)
• InChIKey: KHINKCGJKZSHAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(benzyloxy)carbonyl]amino}cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-{[(benzyloxy)carbonyl]amino}cyclopropane-1-carboxylic acid
• Synonyms: 1-(Benzyloxycarbonylamino)cyclopropyl-1-carboxylic acid; 1-(Z-amino)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 84677-06-5
• MDL Number: MFCD00083285
• PubChem SID: 24892925; 162033813
• PubChem CID: 3589012

CALCULATED PROPERTIES

• Acid pKa: 3.6409686
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.14697355
• LogD (pH = 7.4): -1.6194535
• Log P: 1.7088469
• Molar Refractivity: 58.9344 cm^3
• Polarizability: 23.117643 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: 95+%