2-amino-1-(2-methyl-1,3-thiazol-4-yl)ethan-1-ol

• ChemBase ID: 256322
• Molecular Formular: C6H10N2OS
• Molecular Mass: 158.2214
• Monoisotopic Mass: 158.05138395
• SMILES: n1c(csc1C)C(O)CN
• Canonical SMILES: Cc1nc(cs1)C(CN)O
• InChI: InChI=1S/C6H10N2OS/c1-4-8-5(3-10-4)6(9)2-7/h3,6,9H,2,7H2,1H3
• InChIKey: KGPRDNIYQACYJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(2-methyl-1,3-thiazol-4-yl)ethan-1-ol
• IUPAC Traditional name: 2-amino-1-(2-methyl-1,3-thiazol-4-yl)ethanol
• Synonyms: 2-amino-1-(2-methyl-1,3-thiazol-4-yl)ethanol

Database IDs

• MDL Number: MFCD09042143
• PubChem SID: 164312232
• PubChem CID: 16768496

CALCULATED PROPERTIES

• Acid pKa: 13.239858
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3899605
• LogD (pH = 7.4): -2.0041769
• Log P: -0.5158021
• Molar Refractivity: 39.6959 cm^3
• Polarizability: 15.723762 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): -0.882

Product Information

• Purity: 95%