5-chloro-N-ethyl-1,3-benzothiazol-2-amine

• ChemBase ID: 234138
• Molecular Formular: C9H9ClN2S
• Molecular Mass: 212.69916
• Monoisotopic Mass: 212.01749698
• SMILES: n1c(sc2c1cc(cc2)Cl)NCC
• Canonical SMILES: CCNc1nc2c(s1)ccc(c2)Cl
• InChI: InChI=1S/C9H9ClN2S/c1-2-11-9-12-7-5-6(10)3-4-8(7)13-9/h3-5H,2H2,1H3,(H,11,12)
• InChIKey: RWENKNLXLIFVIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-ethyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 5-chloro-N-ethyl-1,3-benzothiazol-2-amine
• Synonyms: 5-chloro-N-ethyl-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD04111219
• PubChem SID: 164290048
• PubChem CID: 699152

CALCULATED PROPERTIES

• Acid pKa: 15.84304
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2295158
• LogD (pH = 7.4): 3.2313294
• Log P: 3.2313526
• Molar Refractivity: 56.3492 cm^3
• Polarizability: 22.296558 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 3.88

Product Information

• Purity: 95%