1-(2-methyl-1,3-thiazol-4-yl)ethan-1-amine

• ChemBase ID: 272119
• Molecular Formular: C6H10N2S
• Molecular Mass: 142.222
• Monoisotopic Mass: 142.05646933
• SMILES: n1c(csc1C)C(N)C
• Canonical SMILES: Cc1scc(n1)C(N)C
• InChI: InChI=1S/C6H10N2S/c1-4(7)6-3-9-5(2)8-6/h3-4H,7H2,1-2H3
• InChIKey: IXVBHPYKGWVUDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-1,3-thiazol-4-yl)ethan-1-amine
• IUPAC Traditional name: 1-(2-methyl-1,3-thiazol-4-yl)ethanamine
• Synonyms: 1-(2-methyl-1,3-thiazol-4-yl)ethan-1-amine; 1-(2-METHYL-THIAZOL-4-YL)-ETHYLAMINE; 1-(2-methyl-1,3-thiazol-4-yl)ethanamine

Database IDs

• CAS Number: 317830-81-2
• MDL Number: MFCD06738963
• PubChem SID: 164328029
• PubChem CID: 18184162

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1956553
• LogD (pH = 7.4): -0.61692727
• Log P: 0.5311079
• Molar Refractivity: 38.1522 cm^3
• Polarizability: 15.07118 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.246

Product Information

• Purity: 95%; 98%