2-(cycloheptylamino)acetic acid

• ChemBase ID: 33317
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: C(=O)(CNC1CCCCCC1)O
• Canonical SMILES: OC(=O)CNC1CCCCCC1
• InChI: InChI=1S/C9H17NO2/c11-9(12)7-10-8-5-3-1-2-4-6-8/h8,10H,1-7H2,(H,11,12)
• InChIKey: NPLBBQAAYSJEMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cycloheptylamino)acetic acid
• IUPAC Traditional name: (cycloheptylamino)acetic acid
• Synonyms: N-cycloheptylglycine; (Cycloheptylamino)acetic acid

Database IDs

• CAS Number: 82017-41-2
• MDL Number: MFCD09864605
• PubChem SID: 160996624
• PubChem CID: 21197386

CALCULATED PROPERTIES

• Acid pKa: 2.3390644
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9426869
• LogD (pH = 7.4): -0.9425912
• Log P: -0.94250447
• Molar Refractivity: 46.3932 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false