5-[(2-chlorophenyl)methyl]-4-cyclopropyl-1,3-thiazol-2-amine

• ChemBase ID: 268536
• Molecular Formular: C13H13ClN2S
• Molecular Mass: 264.77372
• Monoisotopic Mass: 264.04879711
• SMILES: c1(c(nc(s1)N)C1CC1)Cc1c(Cl)cccc1
• Canonical SMILES: Nc1nc(c(s1)Cc1ccccc1Cl)C1CC1
• InChI: InChI=1S/C13H13ClN2S/c14-10-4-2-1-3-9(10)7-11-12(8-5-6-8)16-13(15)17-11/h1-4,8H,5-7H2,(H2,15,16)
• InChIKey: CXYYFBAVWMTNBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-chlorophenyl)methyl]-4-cyclopropyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-[(2-chlorophenyl)methyl]-4-cyclopropyl-1,3-thiazol-2-amine
• Synonyms: 5-[(2-chlorophenyl)methyl]-4-cyclopropyl-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD16622141
• PubChem SID: 164324446
• PubChem CID: 47003342

CALCULATED PROPERTIES

• Acid pKa: 17.459265
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.113262
• LogD (pH = 7.4): 4.225162
• Log P: 4.226807
• Molar Refractivity: 71.9109 cm^3
• Polarizability: 27.176704 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 3.902

Product Information

• Purity: 95%