(2S)-2-amino-2-cyclohexylacetic acid

• ChemBase ID: 69792
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: C(=O)([C@H](C1CCCCC1)N)O
• Canonical SMILES: N[C@H](C(=O)O)C1CCCCC1
• InChI: InChI=1S/C8H15NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h6-7H,1-5,9H2,(H,10,11)/t7-/m0/s1
• InChIKey: WAMWSIDTKSNDCU-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-2-cyclohexylacetic acid
• IUPAC Traditional name: (S)-amino(cyclohexyl)acetic acid
• Synonyms: (S)-(-)-alpha-Aminocyclohexaneacetic acid; H-Cyclohexyl-Gly-OH; L-(+)-2-Cyclohexylglycine; (S)-2-Amino-2-cyclohexylacetic acid; L-(+)-2-Cyclohexylglycine; L-(+)-2-环己基甘氨酸

Database IDs

• CAS Number: 14328-51-9
• MDL Number: MFCD01311679
• PubChem SID: 162035517
• PubChem CID: 736848

CALCULATED PROPERTIES

• Acid pKa: 2.6718812
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0834962
• LogD (pH = 7.4): -1.0856206
• Log P: -1.0832036
• Molar Refractivity: 41.4937 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C
• Optical Rotation: 31 (c=0.5 in 1N HCl)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 95+%; 98%