1-carbamoylcyclopropane-1-carboxylic acid

• ChemBase ID: 71396
• Molecular Formular: C5H7NO3
• Molecular Mass: 129.11398
• Monoisotopic Mass: 129.04259309
• SMILES: C1(CC1)(C(=O)N)C(=O)O
• Canonical SMILES: NC(=O)C1(CC1)C(=O)O
• InChI: InChI=1S/C5H7NO3/c6-3(7)5(1-2-5)4(8)9/h1-2H2,(H2,6,7)(H,8,9)
• InChIKey: SDHXFKBMHSJXHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamoylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-carbamoylcyclopropane-1-carboxylic acid
• Synonyms: 1-Carbamoylcyclopropane-1-carboxylic acid; 1-(Aminocarbonyl)-1-cyclopropanecarboxylic acid; 1-氨基羰酰-1-环丙烷羧酸

Database IDs

• CAS Number: 6914-74-5
• MDL Number: MFCD00190650
• PubChem SID: 162036986; 24867515
• PubChem CID: 2733272

CALCULATED PROPERTIES

• Acid pKa: 3.6622107
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3380942
• LogD (pH = 7.4): -3.82309
• Log P: -0.5027852
• Molar Refractivity: 28.0833 cm^3
• Polarizability: 11.10192 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 °C (dec.)(lit.); 186 - 188 °C; 186-188°C; 187 - 189°C
• Hydrophobicity(logP): -0.992

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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

Product Information

• Purity: >95%; 95%; 97%
• Linear Formula: H2NC(O)C3H4CO2H

DETAILS

Sigma Aldrich - 439517

Packaging
1, 5 g in glass bottle