1-aminocycloheptane-1-carboxylic acid

• ChemBase ID: 57576
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: C1CCC(CCC1)(C(=O)O)N
• Canonical SMILES: OC(=O)C1(N)CCCCCC1
• InChI: InChI=1S/C8H15NO2/c9-8(7(10)11)5-3-1-2-4-6-8/h1-6,9H2,(H,10,11)
• InChIKey: IINRZEIPFQHEAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-aminocycloheptane-1-carboxylic acid
• IUPAC Traditional name: 1-aminocycloheptane-1-carboxylic acid
• Synonyms: 1-aminocycloheptane-1-carboxylic acid; 1-Aminocycloheptanecarboxylic acid

Database IDs

• CAS Number: 6949-77-5
• MDL Number: MFCD01318229
• PubChem SID: 162062339
• PubChem CID: 23378

CALCULATED PROPERTIES

• Acid pKa: 2.636219
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9381261
• LogD (pH = 7.4): -0.9391594
• Log P: -0.9378309
• Molar Refractivity: 41.6584 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): -1.136

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%