methyl 2-(methylamino)-3-(propan-2-yloxy)propanoate hydrochloride

• ChemBase ID: 240391
• Molecular Formular: C8H18ClNO3
• Molecular Mass: 211.68642
• Monoisotopic Mass: 211.09752112
• SMILES: C(=O)(C(COC(C)C)NC)OC.Cl
• Canonical SMILES: CNC(C(=O)OC)COC(C)C.Cl
• InChI: InChI=1S/C8H17NO3.ClH/c1-6(2)12-5-7(9-3)8(10)11-4;/h6-7,9H,5H2,1-4H3;1H
• InChIKey: MKGPGNFAVBXWTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(methylamino)-3-(propan-2-yloxy)propanoate hydrochloride
• IUPAC Traditional name: methyl 3-isopropoxy-2-(methylamino)propanoate hydrochloride
• Synonyms: methyl 2-(methylamino)-3-(propan-2-yloxy)propanoate hydrochloride

Database IDs

• MDL Number: MFCD22392131
• PubChem SID: 164296301
• PubChem CID: 71756540

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.17998959
• LogD (pH = 7.4): 0.35565826
• Log P: 0.36936265
• Molar Refractivity: 45.5033 cm^3
• Polarizability: 18.471376 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 0.27

Product Information

• Purity: 95%