tert-butyl 4-(methylamino)butanoate hydrochloride

• ChemBase ID: 269037
• Molecular Formular: C9H20ClNO2
• Molecular Mass: 209.7136
• Monoisotopic Mass: 209.11825657
• SMILES: C(=O)(OC(C)(C)C)CCCNC.Cl
• Canonical SMILES: CNCCCC(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C9H19NO2.ClH/c1-9(2,3)12-8(11)6-5-7-10-4;/h10H,5-7H2,1-4H3;1H
• InChIKey: KYSYCXRCAOZNEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(methylamino)butanoate hydrochloride
• IUPAC Traditional name: tert-butyl 4-(methylamino)butanoate hydrochloride
• Synonyms: tert-butyl 4-(methylamino)butanoate hydrochloride

Database IDs

• MDL Number: MFCD11045871
• PubChem SID: 164324947
• PubChem CID: 50988532

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2004592
• LogD (pH = 7.4): -1.3960774
• Log P: 1.0106325
• Molar Refractivity: 48.8071 cm^3
• Polarizability: 19.596916 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.456

Product Information

• Purity: 95%