5-benzyl-1,3-thiazol-2-amine

• ChemBase ID: 5742
• Molecular Formular: C10H10N2S
• Molecular Mass: 190.2648
• Monoisotopic Mass: 190.05646933
• SMILES: c1ccccc1Cc1sc(nc1)N
• Canonical SMILES: Nc1ncc(s1)Cc1ccccc1
• InChI: InChI=1S/C10H10N2S/c11-10-12-7-9(13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,11,12)
• InChIKey: FJIMLXBJUVLMMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-benzyl-1,3-thiazol-2-amine
• Synonyms: 5-Benzyl-thiazol-2-ylamine; 5-benzyl-1,3-thiazol-2-amine

Database IDs

• CAS Number: 121952-97-4
• MDL Number: MFCD00547831
• PubChem SID: 99444585; 160969169
• PubChem CID: 691952

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.436272
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5160093
• LogD (pH = 7.4): 2.7083285
• Log P: 2.711596
• Molar Refractivity: 55.1154 cm^3
• Polarizability: 20.585394 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.3
• LOG S: -2.78
• Solubility (Water): 3.16e-01 g/l

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Partition Coefficient: 2.176
• Hydrophobicity(logP): 2.296

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%

DETAILS

DrugBank - DB08114

Drug information: experimental