methyl (3S)-3-(aminomethyl)-5-methylhexanoate hydrochloride

• ChemBase ID: 176889
• Molecular Formular: C9H20ClNO2
• Molecular Mass: 209.7136
• Monoisotopic Mass: 209.11825657
• SMILES: C(C[C@@H](CC(=O)OC)CN)(C)C.Cl
• Canonical SMILES: NC[C@H](CC(=O)OC)CC(C)C.Cl
• InChI: InChI=1S/C9H19NO2.ClH/c1-7(2)4-8(6-10)5-9(11)12-3;/h7-8H,4-6,10H2,1-3H3;1H/t8-;/m0./s1
• InChIKey: NQNJFRLJTFCGSL-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S)-3-(aminomethyl)-5-methylhexanoate hydrochloride
• IUPAC Traditional name: methyl (3S)-3-(aminomethyl)-5-methylhexanoate hydrochloride
• Synonyms: (3S)-3-(Aminomethyl)-5-methyl-hexanoic Acid Hydrochloride; (S)-Pregabalin Methyl Ester

Database IDs

• CAS Number: 714230-22-5
• PubChem SID: 164232799
• PubChem CID: 45260929

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9587384
• LogD (pH = 7.4): -1.5381441
• Log P: 1.0652217
• Molar Refractivity: 48.4491 cm^3
• Polarizability: 19.596916 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - P704810

Protected (S)-Pregabalin.