ethyl (2R)-2-amino-4-cyclohexylbutanoate hydrochloride

• ChemBase ID: 156508
• Molecular Formular: C12H24ClNO2
• Molecular Mass: 249.77746
• Monoisotopic Mass: 249.14955669
• SMILES: CCOC(=O)[C@@H](CCC1CCCCC1)N.Cl
• Canonical SMILES: CCOC(=O)[C@@H](CCC1CCCCC1)N.Cl
• InChI: InChI=1S/C12H23NO2.ClH/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10;/h10-11H,2-9,13H2,1H3;1H/t11-;/m1./s1
• InChIKey: GPPVARHUGJVMMH-RFVHGSKJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2R)-2-amino-4-cyclohexylbutanoate hydrochloride
• IUPAC Traditional name: ethyl (2R)-2-amino-4-cyclohexylbutanoate hydrochloride
• Synonyms: (-)-Ethyl (R)-2-amino-4-cyclohexylbutyrate hydrochloride; (-)-(R)-2-氨基-4-环己基丁酸乙酯 盐酸盐

Database IDs

• CAS Number: 402825-02-9
• MDL Number: MFCD03095475
• Beilstein Number: 9440893
• PubChem SID: 24887337; 162250645
• PubChem CID: 66842937

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.62010694
• LogD (pH = 7.4): 2.1931324
• Log P: 2.4926496
• Molar Refractivity: 60.2904 cm^3
• Polarizability: 24.392563 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC)
• Optical Purity: enantiomeric ratio: ≥99:1 (HPLC)
• Empirical Formula (Hill Notation): C12H23NO2 · HCl