(5-chloro-1,3-benzothiazol-2-yl)methanamine hydrochloride

• ChemBase ID: 263673
• Molecular Formular: C8H8Cl2N2S
• Molecular Mass: 235.13352
• Monoisotopic Mass: 233.97852463
• SMILES: n1c(sc2c1cc(cc2)Cl)CN.Cl
• Canonical SMILES: NCc1nc2c(s1)ccc(c2)Cl.Cl
• InChI: InChI=1S/C8H7ClN2S.ClH/c9-5-1-2-7-6(3-5)11-8(4-10)12-7;/h1-3H,4,10H2;1H
• InChIKey: JAEXXGJKRLVLSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-1,3-benzothiazol-2-yl)methanamine hydrochloride
• IUPAC Traditional name: (5-chloro-1,3-benzothiazol-2-yl)methanamine hydrochloride
• Synonyms: (5-chloro-1,3-benzothiazol-2-yl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD13196150
• PubChem SID: 164319583
• PubChem CID: 45792400

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.27171588
• LogD (pH = 7.4): 1.4053817
• Log P: 1.9164513
• Molar Refractivity: 49.7339 cm^3
• Polarizability: 20.854197 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.772

Product Information

• Purity: 95%