(1,3-benzothiazol-2-ylmethyl)(methyl)amine dihydrochloride

• ChemBase ID: 55603
• Molecular Formular: C9H12Cl2N2S
• Molecular Mass: 251.17598
• Monoisotopic Mass: 250.00982475
• SMILES: n1c(sc2c1cccc2)CNC.Cl.Cl
• Canonical SMILES: CNCc1nc2c(s1)cccc2.Cl.Cl
• InChI: InChI=1S/C9H10N2S.2ClH/c1-10-6-9-11-7-4-2-3-5-8(7)12-9;;/h2-5,10H,6H2,1H3;2*1H
• InChIKey: KQOCXEBNSRNQHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,3-benzothiazol-2-ylmethyl)(methyl)amine dihydrochloride
• IUPAC Traditional name: (1,3-benzothiazol-2-ylmethyl)(methyl)amine dihydrochloride
• Synonyms: (1,3-Benzothiazol-2-ylmethyl)methylamine dihydrochloride

Database IDs

• CAS Number: 17681-30-0
• MDL Number: MFCD07781063
• PubChem SID: 162060366
• PubChem CID: 54759011

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8432233
• LogD (pH = 7.4): 0.886044
• Log P: 1.744987
• Molar Refractivity: 49.7037 cm^3
• Polarizability: 20.85354 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false