[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methanamine

• ChemBase ID: 74702
• Molecular Formular: C9H10N2S2
• Molecular Mass: 210.3191
• Monoisotopic Mass: 210.02854033
• SMILES: n1c(scc1c1ccc(s1)CN)C
• Canonical SMILES: NCc1ccc(s1)c1csc(n1)C
• InChI: InChI=1S/C9H10N2S2/c1-6-11-8(5-12-6)9-3-2-7(4-10)13-9/h2-3,5H,4,10H2,1H3
• InChIKey: KKXXKTKEZQJYKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methanamine
• IUPAC Traditional name: [5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methanamine
• Synonyms: 2-(Aminomethyl)-5-(2-methyl-1,3-thiazol-4-yl)thiophene; 4-[5-(Aminomethyl)thien-2-yl]-2-methyl-1,3-thiazole; [5-(2-Methyl-1,3-thiazol-4-yl)thien-2-yl]methylamine

Database IDs

• CAS Number: 868238-07-7
• MDL Number: MFCD02682054
• PubChem SID: 162039621
• PubChem CID: 7130823

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9907632
• LogD (pH = 7.4): 0.49553058
• Log P: 1.823535
• Molar Refractivity: 55.6187 cm^3
• Polarizability: 22.842735 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 227°C
• Hydrophobicity(logP): 1.926

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95%