2-amino-4-chloro-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 66262
• Molecular Formular: C4H3ClN2OS
• Molecular Mass: 162.59742
• Monoisotopic Mass: 161.96546141
• SMILES: s1c(nc(c1C=O)Cl)N
• Canonical SMILES: O=Cc1sc(nc1Cl)N
• InChI: InChI=1S/C4H3ClN2OS/c5-3-2(1-8)9-4(6)7-3/h1H,(H2,6,7)
• InChIKey: KJRBYUWRYRRPKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-chloro-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-amino-4-chloro-1,3-thiazole-5-carbaldehyde
• Synonyms: 2-Amino-4-chlorothiazole-5-carbaldehyde; 2-Amino-4-chloro-5-formyl-1,3-thiazole; 2-Amino-4-chloro-1,3-thiazole-5-carboxaldehyde 98%

Database IDs

• CAS Number: 76874-79-8
• MDL Number: MFCD00204993
• PubChem SID: 162032001
• PubChem CID: 11030154

CALCULATED PROPERTIES

• Acid pKa: 15.3986435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1565069
• LogD (pH = 7.4): 1.156526
• Log P: 1.1565262
• Molar Refractivity: 37.6743 cm^3
• Polarizability: 13.314915 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%