2-[(prop-2-yn-1-yl)amino]ethan-1-ol hydrochloride

• ChemBase ID: 282804
• Molecular Formular: C5H10ClNO
• Molecular Mass: 135.592
• Monoisotopic Mass: 135.04509163
• SMILES: C(#C)CNCCO.Cl
• Canonical SMILES: OCCNCC#C.Cl
• InChI: InChI=1S/C5H9NO.ClH/c1-2-3-6-4-5-7;/h1,6-7H,3-5H2;1H
• InChIKey: MQUOCZHRMSVMEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(prop-2-yn-1-yl)amino]ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-(prop-2-yn-1-ylamino)ethanol hydrochloride
• Synonyms: 2-(prop-2-yn-1-ylamino)ethan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD20441679
• PubChem SID: 180668335
• PubChem CID: 54595526

CALCULATED PROPERTIES

• Acid pKa: 15.6005745
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.545569
• LogD (pH = 7.4): -1.9205595
• Log P: -0.65489745
• Molar Refractivity: 28.5659 cm^3
• Polarizability: 10.987263 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.391

Product Information

• Purity: 95%