1-amino-3-methylcyclohexane-1-carboxylic acid

• ChemBase ID: 262897
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: C1(C(=O)O)(CC(CCC1)C)N
• Canonical SMILES: CC1CCCC(C1)(N)C(=O)O
• InChI: InChI=1S/C8H15NO2/c1-6-3-2-4-8(9,5-6)7(10)11/h6H,2-5,9H2,1H3,(H,10,11)
• InChIKey: CTSBXWGZZLXIRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-methylcyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-amino-3-methylcyclohexane-1-carboxylic acid
• Synonyms: 1-amino-3-methylcyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD01745645
• PubChem SID: 164318807
• PubChem CID: 3028072

CALCULATED PROPERTIES

• Acid pKa: 2.6360729
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0956676
• LogD (pH = 7.4): -1.0967288
• Log P: -1.0953734
• Molar Refractivity: 41.606 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.176

Product Information

• Purity: 95%