(2-amino-1,3-thiazol-4-yl)methanol

• ChemBase ID: 66571
• Molecular Formular: C4H6N2OS
• Molecular Mass: 130.16824
• Monoisotopic Mass: 130.02008382
• SMILES: C(O)c1nc(sc1)N
• Canonical SMILES: Nc1nc(cs1)CO
• InChI: InChI=1S/C4H6N2OS/c5-4-6-3(1-7)2-8-4/h2,7H,1H2,(H2,5,6)
• InChIKey: FNXARVNPSVMCEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-amino-1,3-thiazol-4-yl)methanol
• IUPAC Traditional name: (2-amino-1,3-thiazol-4-yl)methanol
• Synonyms: (2-Amino-thiazol-4-yl)-methanol; 2-Amino-4-hydroxymethylthiazole; (2-Aminothiazol-4-yl)methanol; (2-amino-1,3-thiazol-4-yl)methanol hydrochloride

Database IDs

• CAS Number: 51307-43-8
• MDL Number: MFCD08275702; MFCD00274533
• PubChem SID: 162032308
• PubChem CID: 16766621

CALCULATED PROPERTIES

• Acid pKa: 13.999069
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.21631515
• LogD (pH = 7.4): -0.1987443
• Log P: -0.19851524
• Molar Refractivity: 31.7338 cm^3
• Polarizability: 11.786452 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Pale Yellow Oil
• Partition Coefficient: -0.394

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%
• Salt Data: HCl