1-methylazepane-2-carboxylic acid

• ChemBase ID: 310508
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: N1(C(C(=O)O)CCCCC1)C
• Canonical SMILES: OC(=O)C1CCCCCN1C
• InChI: InChI=1S/C8H15NO2/c1-9-6-4-2-3-5-7(9)8(10)11/h7H,2-6H2,1H3,(H,10,11)
• InChIKey: ZIXXDILCCSWEGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylazepane-2-carboxylic acid
• IUPAC Traditional name: 1-methylazepane-2-carboxylic acid
• Synonyms: 1-methylazepane-2-carboxylic acid

Database IDs

• CAS Number: 5227-51-0
• MDL Number: MFCD00457602

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5556521
• LogD (pH = 7.4): -1.5557948
• Log P: -1.5555907
• Molar Refractivity: 42.561 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 40.54 Å^2
• Acid pKa: 1.9408306
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%