1,3-benzothiazol-2-ylmethanamine

• ChemBase ID: 238562
• Molecular Formular: C8H8N2S
• Molecular Mass: 164.22752
• Monoisotopic Mass: 164.04081927
• SMILES: n1c(sc2c1cccc2)CN
• Canonical SMILES: NCc1nc2c(s1)cccc2
• InChI: InChI=1S/C8H8N2S/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5,9H2
• InChIKey: VLBUERZRFSORRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzothiazol-2-ylmethanamine
• IUPAC Traditional name: 1,3-benzothiazol-2-ylmethanamine
• Synonyms: (1,3-benzothiazol-2-ylmethyl)amine; 1,3-benzothiazol-2-ylmethylamine

Database IDs

• CAS Number: 29198-41-2; 42182-65-0
• MDL Number: MFCD06660504
• PubChem SID: 164294472
• PubChem CID: 350414

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8764342
• LogD (pH = 7.4): 0.80079097
• Log P: 1.3124067
• Molar Refractivity: 44.9291 cm^3
• Polarizability: 19.00728 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.032

Product Information

• Purity: 95%