(2S)-2-amino-3-cyclohexylpropanoic acid hydrate

• ChemBase ID: 140013
• Molecular Formular: C9H19NO3
• Molecular Mass: 189.25206
• Monoisotopic Mass: 189.13649347
• SMILES: C1CCC(CC1)C[C@@H](C(=O)O)N.O
• Canonical SMILES: N[C@H](C(=O)O)CC1CCCCC1.O
• InChI: InChI=1S/C9H17NO2.H2O/c10-8(9(11)12)6-7-4-2-1-3-5-7;/h7-8H,1-6,10H2,(H,11,12);1H2/t8-;/m0./s1
• InChIKey: HDJQIWAIDCEDEF-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-cyclohexylpropanoic acid hydrate
• IUPAC Traditional name: β-cyclohexyl-alanine hydrate
• Synonyms: 3-Cyclohexyl-L-alanine; (S)-(+)-α-Aminocyclohexanepropionic acid hydrate; 3-环己基-L-丙氨酸; (S)-(+)-α-环己基丙氨酸 水合物

Database IDs

• CAS Number: 307310-72-1
• MDL Number: MFCD03703498
• PubChem SID: 162234258; 24867419
• PubChem CID: 16211120

CALCULATED PROPERTIES

• Acid pKa: 2.726797
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.71665645
• LogD (pH = 7.4): -0.7191328
• Log P: -0.71632624
• Molar Refractivity: 46.1717 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234-237 °C(lit.)
• Optical Rotation: [α]21/D +12.0°, c = 1 in 1 M NaOH

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: technical grade
• Linear Formula: C6H11CH2CH(NH2)CO2H · xH2O

DETAILS

Sigma Aldrich - 438057

Packaging
1, 5 g in glass bottle