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

• ChemBase ID: 117206
• Molecular Formular: C6H10N2S
• Molecular Mass: 142.222
• Monoisotopic Mass: 142.05646933
• SMILES: n1c(scc1C)CCN
• Canonical SMILES: Cc1csc(n1)CCN
• InChI: InChI=1S/C6H10N2S/c1-5-4-9-6(8-5)2-3-7/h4H,2-3,7H2,1H3
• InChIKey: LMFUPQCACBHAFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1,3-thiazol-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-methyl-1,3-thiazol-2-yl)ethanamine
• Synonyms: [2-(4-methyl-1,3-thiazol-2-yl)ethyl]amine dihydrocloride; 2-(4-methylthiazol-2-yl)ethanamine; 2-(4-methyl-1,3-thiazol-2-yl)ethanamine

Database IDs

• CAS Number: 61887-91-0
• MDL Number: MFCD05221349
• PubChem SID: 162107152
• PubChem CID: 3422636

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.780183
• LogD (pH = 7.4): -1.7735665
• Log P: 0.19935639
• Molar Refractivity: 38.3577 cm^3
• Polarizability: 14.991542 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.186
• Hydrophobicity(logP): 0.276

Product Information

• Purity: 95%; 95+%; 98%
• Salt Data: 2 HCl