methyl 4-methyl-3-[2-(propylamino)propanamido]thiophene-2-carboxylate hydrochloride

• ChemBase ID: 53607
• Molecular Formular: C13H21ClN2O3S
• Molecular Mass: 320.83544
• Monoisotopic Mass: 320.09614122
• SMILES: c1(c(NC(=O)C(NCCC)C)c(cs1)C)C(=O)OC.Cl
• Canonical SMILES: CCCNC(C(=O)Nc1c(C)csc1C(=O)OC)C.Cl
• InChI: InChI=1S/C13H20N2O3S.ClH/c1-5-6-14-9(3)12(16)15-10-8(2)7-19-11(10)13(17)18-4;/h7,9,14H,5-6H2,1-4H3,(H,15,16);1H
• InChIKey: GDWDBGSWGNEMGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methyl-3-[2-(propylamino)propanamido]thiophene-2-carboxylate hydrochloride
• IUPAC Traditional name: articaine hydrochloride
• Synonyms: Methyl 4-methyl-3-[(N-propylalanyl)amino]-2-thiophenecarboxylate hydrochloride; Articaine HCl

Database IDs

• CAS Number: 23964-57-0
• MDL Number: MFCD00190157
• PubChem SID: 162058370
• PubChem CID: 32169

CALCULATED PROPERTIES

• Acid pKa: 11.217893
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3348776
• LogD (pH = 7.4): 1.9435351
• Log P: 3.247281
• Molar Refractivity: 76.7782 cm^3
• Polarizability: 28.996845 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: HCl