1,3-benzothiazol-5-amine dihydrochloride

• ChemBase ID: 266250
• Molecular Formular: C7H8Cl2N2S
• Molecular Mass: 223.12282
• Monoisotopic Mass: 221.97852463
• SMILES: n1c2cc(N)ccc2sc1.Cl.Cl
• Canonical SMILES: Nc1ccc2c(c1)ncs2.Cl.Cl
• InChI: InChI=1S/C7H6N2S.2ClH/c8-5-1-2-7-6(3-5)9-4-10-7;;/h1-4H,8H2;2*1H
• InChIKey: KXAHWBVSTVTXIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzothiazol-5-amine dihydrochloride
• IUPAC Traditional name: 1,3-benzothiazol-5-amine dihydrochloride
• Synonyms: 1,3-benzothiazol-5-amine dihydrochloride

Database IDs

• MDL Number: MFCD15209629
• PubChem SID: 164322160
• PubChem CID: 47002638

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2781495
• LogD (pH = 7.4): 1.2844641
• Log P: 1.2845458
• Molar Refractivity: 41.8291 cm^3
• Polarizability: 16.75457 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.58

Product Information

• Purity: 95%