3-(2-amino-1,3-thiazol-4-yl)phenol hydrochloride

• ChemBase ID: 24195
• Molecular Formular: C9H9ClN2OS
• Molecular Mass: 228.69856
• Monoisotopic Mass: 228.0124116
• SMILES: c1(c2csc(n2)N)cc(ccc1)O.Cl
• Canonical SMILES: Oc1cccc(c1)c1csc(n1)N.Cl
• InChI: InChI=1S/C9H8N2OS.ClH/c10-9-11-8(5-13-9)6-2-1-3-7(12)4-6;/h1-5,12H,(H2,10,11);1H
• InChIKey: NJQDMVOVOWVSPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)phenol hydrochloride
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)phenol hydrochloride
• Synonyms: 3-(2-Amino-thiazol-4-yl)-phenol hydrochloride

Database IDs

• MDL Number: MFCD08582775
• PubChem SID: 160987502
• PubChem CID: 17139018

CALCULATED PROPERTIES

• Acid pKa: 9.588397
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2016122
• LogD (pH = 7.4): 2.2138891
• Log P: 2.216873
• Molar Refractivity: 52.1852 cm^3
• Polarizability: 20.780302 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false