2-[(but-3-yn-1-yl)(methyl)amino]acetic acid hydrochloride

• ChemBase ID: 271596
• Molecular Formular: C7H12ClNO2
• Molecular Mass: 177.62868
• Monoisotopic Mass: 177.05565631
• SMILES: C(#C)CCN(CC(=O)O)C.Cl
• Canonical SMILES: C#CCCN(CC(=O)O)C.Cl
• InChI: InChI=1S/C7H11NO2.ClH/c1-3-4-5-8(2)6-7(9)10;/h1H,4-6H2,2H3,(H,9,10);1H
• InChIKey: FAFWWNNOELLZTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(but-3-yn-1-yl)(methyl)amino]acetic acid hydrochloride
• IUPAC Traditional name: [but-3-yn-1-yl(methyl)amino]acetic acid hydrochloride
• Synonyms: 2-[but-3-yn-1-yl(methyl)amino]acetic acid hydrochloride

Database IDs

• MDL Number: MFCD18838664
• PubChem SID: 164327506
• PubChem CID: 54592644

CALCULATED PROPERTIES

• Acid pKa: 1.71444
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.544573
• LogD (pH = 7.4): -2.546631
• Log P: -2.5445912
• Molar Refractivity: 38.4079 cm^3
• Polarizability: 14.581896 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.789

Product Information

• Purity: 95%