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

• ChemBase ID: 264012
• Molecular Formular: C8H7ClN2S
• Molecular Mass: 198.67258
• Monoisotopic Mass: 198.00184691
• SMILES: n1c(sc2c1cc(cc2)Cl)CN
• Canonical SMILES: NCc1nc2c(s1)ccc(c2)Cl
• InChI: InChI=1S/C8H7ClN2S/c9-5-1-2-7-6(3-5)11-8(4-10)12-7/h1-3H,4,10H2
• InChIKey: VFULOPFTUQAWMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11128811
• PubChem SID: 164319922
• PubChem CID: 28377290

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

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 1.772

Product Information

• Purity: 95%