N-(2-aminoethyl)-4-methyl-1,3-thiazole-5-carboxamide hydrochloride

• ChemBase ID: 268702
• Molecular Formular: C7H12ClN3OS
• Molecular Mass: 221.70768
• Monoisotopic Mass: 221.0389607
• SMILES: c1(c(ncs1)C)C(=O)NCCN.Cl
• Canonical SMILES: Cc1ncsc1C(=O)NCCN.Cl
• InChI: InChI=1S/C7H11N3OS.ClH/c1-5-6(12-4-10-5)7(11)9-3-2-8;/h4H,2-3,8H2,1H3,(H,9,11);1H
• InChIKey: YGFFOTDBVSYUKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-4-methyl-1,3-thiazole-5-carboxamide hydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)-4-methyl-1,3-thiazole-5-carboxamide hydrochloride
• Synonyms: N-(2-aminoethyl)-4-methyl-1,3-thiazole-5-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD16817423
• PubChem SID: 164324612
• PubChem CID: 50988146

CALCULATED PROPERTIES

• Acid pKa: 13.426326
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.7685695
• LogD (pH = 7.4): -2.5745883
• Log P: -0.82681924
• Molar Refractivity: 47.5669 cm^3
• Polarizability: 17.984518 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.363

Product Information

• Purity: 95%