N-(prop-2-en-1-yl)-1,3-benzothiazol-2-amine

• ChemBase ID: 250307
• Molecular Formular: C10H10N2S
• Molecular Mass: 190.2648
• Monoisotopic Mass: 190.05646933
• SMILES: c1(nc2c(s1)cccc2)NCC=C
• Canonical SMILES: C=CCNc1nc2c(s1)cccc2
• InChI: InChI=1S/C10H10N2S/c1-2-7-11-10-12-8-5-3-4-6-9(8)13-10/h2-6H,1,7H2,(H,11,12)
• InChIKey: MRUBCUAZOZBUGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-en-1-yl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-(prop-2-en-1-yl)-1,3-benzothiazol-2-amine
• Synonyms: N-allyl-1,3-benzothiazol-2-amine

Database IDs

• CAS Number: 24622-34-2
• MDL Number: MFCD07344319
• PubChem SID: 164306217
• PubChem CID: 7130893

CALCULATED PROPERTIES

• Acid pKa: 14.794969
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9988713
• LogD (pH = 7.4): 3.0017133
• Log P: 3.0017498
• Molar Refractivity: 55.9585 cm^3
• Polarizability: 22.050293 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.401

Product Information

• Purity: 95%