N-cyclopropyl-1,3-benzothiazol-2-amine

• ChemBase ID: 246052
• Molecular Formular: C10H10N2S
• Molecular Mass: 190.2648
• Monoisotopic Mass: 190.05646933
• SMILES: c1(nc2c(s1)cccc2)NC1CC1
• Canonical SMILES: c1ccc2c(c1)sc(n2)NC1CC1
• InChI: InChI=1S/C10H10N2S/c1-2-4-9-8(3-1)12-10(13-9)11-7-5-6-7/h1-4,7H,5-6H2,(H,11,12)
• InChIKey: YBAQGTBLVTZCRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-cyclopropyl-1,3-benzothiazol-2-amine
• Synonyms: N-cyclopropyl-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD06660784
• PubChem SID: 164301962
• PubChem CID: 4961898

CALCULATED PROPERTIES

• Acid pKa: 15.080099
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7331603
• LogD (pH = 7.4): 2.7360277
• Log P: 2.7360644
• Molar Refractivity: 54.007 cm^3
• Polarizability: 21.549763 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.981

Product Information

• Purity: 95%