2-(1,3-benzothiazol-2-yl)-4-fluoroaniline hydrochloride

• ChemBase ID: 271544
• Molecular Formular: C13H10ClFN2S
• Molecular Mass: 280.7483032
• Monoisotopic Mass: 280.02372523
• SMILES: c1(nc2c(s1)cccc2)c1c(ccc(c1)F)N.Cl
• Canonical SMILES: Fc1ccc(c(c1)c1nc2c(s1)cccc2)N.Cl
• InChI: InChI=1S/C13H9FN2S.ClH/c14-8-5-6-10(15)9(7-8)13-16-11-3-1-2-4-12(11)17-13;/h1-7H,15H2;1H
• InChIKey: KVTSORHCIXBEJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzothiazol-2-yl)-4-fluoroaniline hydrochloride
• IUPAC Traditional name: 2-(1,3-benzothiazol-2-yl)-4-fluoroaniline hydrochloride
• Synonyms: 2-(1,3-benzothiazol-2-yl)-4-fluoroaniline hydrochloride

Database IDs

• MDL Number: MFCD17977145
• PubChem SID: 164327454
• PubChem CID: 50988655

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4516056
• LogD (pH = 7.4): 3.4520128
• Log P: 3.452018
• Molar Refractivity: 77.1471 cm^3
• Polarizability: 26.689445 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.444

Product Information

• Purity: 95%