tert-butyl (2S)-2-(methylamino)propanoate hydrochloride

• ChemBase ID: 287416
• Molecular Formular: C8H18ClNO2
• Molecular Mass: 195.68702
• Monoisotopic Mass: 195.1026065
• SMILES: C[C@H](NC)C(=O)OC(C)(C)C.Cl
• Canonical SMILES: CN[C@H](C(=O)OC(C)(C)C)C.Cl
• InChI: InChI=1S/C8H17NO2.ClH/c1-6(9-5)7(10)11-8(2,3)4;/h6,9H,1-5H3;1H/t6-;/m0./s1
• InChIKey: PFFJYAVJRFRTKL-RGMNGODLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-(methylamino)propanoate hydrochloride
• IUPAC Traditional name: tert-butyl (2S)-2-(methylamino)propanoate hydrochloride
• Synonyms: (S)-tert-Butyl 2-(methylamino)propanoate hydrochloride

Database IDs

• CAS Number: 103614-40-0
• MDL Number: MFCD08457605
• PubChem SID: 180672947
• PubChem CID: 11298515

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.029616047
• LogD (pH = 7.4): 0.9965054
• Log P: 1.0537227
• Molar Refractivity: 43.8466 cm^3
• Polarizability: 17.757055 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%