1,3-benzothiazol-4-amine

• ChemBase ID: 53845
• Molecular Formular: C7H6N2S
• Molecular Mass: 150.20094
• Monoisotopic Mass: 150.0251692
• SMILES: s1cnc2c1cccc2N
• Canonical SMILES: Nc1cccc2c1ncs2
• InChI: InChI=1S/C7H6N2S/c8-5-2-1-3-6-7(5)9-4-10-6/h1-4H,8H2
• InChIKey: DUGYIAXAVYWYOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzothiazol-4-amine
• IUPAC Traditional name: 1,3-benzothiazol-4-amine
• Synonyms: Benzothiazol-4-ylamine

Database IDs

• CAS Number: 1123-51-9
• MDL Number: MFCD00672135
• PubChem SID: 162058608
• PubChem CID: 298490

CALCULATED PROPERTIES

• Acid pKa: 19.016808
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2838893
• LogD (pH = 7.4): 1.2845376
• Log P: 1.2845458
• Molar Refractivity: 41.8291 cm^3
• Polarizability: 16.751978 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: tech