(cycloheptylcarbamoyl)formic acid

• ChemBase ID: 59125
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: C(=O)(C(=O)O)NC1CCCCCC1
• Canonical SMILES: O=C(C(=O)O)NC1CCCCCC1
• InChI: InChI=1S/C9H15NO3/c11-8(9(12)13)10-7-5-3-1-2-4-6-7/h7H,1-6H2,(H,10,11)(H,12,13)
• InChIKey: QLXKKNNCZQOICR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (cycloheptylcarbamoyl)formic acid
• IUPAC Traditional name: (cycloheptylcarbamoyl)formic acid
• Synonyms: (Cycloheptylamino)(oxo)acetic acid

Database IDs

• CAS Number: 1018243-04-3
• MDL Number: MFCD10018440
• PubChem SID: 162063888
• PubChem CID: 28065068

CALCULATED PROPERTIES

• Acid pKa: 3.3632758
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.75225645
• LogD (pH = 7.4): -2.021463
• Log P: 1.396821
• Molar Refractivity: 46.7727 cm^3
• Polarizability: 18.36294 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false