2-(1-aminocyclohexyl)acetic acid

• ChemBase ID: 35872
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: C(C(=O)O)C1(N)CCCCC1
• Canonical SMILES: OC(=O)CC1(N)CCCCC1
• InChI: InChI=1S/C8H15NO2/c9-8(6-7(10)11)4-2-1-3-5-8/h1-6,9H2,(H,10,11)
• InChIKey: JTBWDIQPPZCDHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-aminocyclohexyl)acetic acid
• IUPAC Traditional name: (1-aminocyclohexyl)acetic acid
• Synonyms: (1-Aminocyclohexyl)acetic acid; 2-(1-aminocyclohexyl)acetic acid

Database IDs

• MDL Number: MFCD02258116
• PubChem SID: 160999179
• PubChem CID: 4426693

CALCULATED PROPERTIES

• Acid pKa: 4.267574
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4703875
• LogD (pH = 7.4): -1.450383
• Log P: -1.4506423
• Molar Refractivity: 41.6066 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false