2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethan-1-amine

• ChemBase ID: 24535
• Molecular Formular: C7H13N3S
• Molecular Mass: 171.26322
• Monoisotopic Mass: 171.08301843
• SMILES: c1(nc[nH]c1C)CSCCN
• Canonical SMILES: Cc1c(CSCCN)nc[nH]1
• InChI: InChI=1S/C7H13N3S/c1-6-7(10-5-9-6)4-11-3-2-8/h5H,2-4,8H2,1H3,(H,9,10)
• InChIKey: JEOZNMMOIBLWLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethan-1-amine; 2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethan-1-amine
• IUPAC Traditional name: 2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethanamine; 2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethanamine
• Synonyms: 2-{[(5-Methyl-1H-imidazol-4-yl)methyl]-thio}ethanamine; (2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)amine; 2-[[(5-Methyl-1H-imidazol-4-yl)methyl]thio]-ethanamine DiHydrochloride; 4-[(2-Aminoethyl)thiomethyl]-5-methylimidazole DiHydrochloride; 5-[[(2-Aminoethyl)thio]methyl]-4-methylimidazole DiHydrochloride; 4-Methyl-5-[(2-aminoethyl)thiomethyl]imidazole Dihydrochloride

Database IDs

• CAS Number: 38585-67-0; 38603-72-4
• MDL Number: MFCD05668149
• PubChem SID: 160987842
• PubChem CID: 665568

CALCULATED PROPERTIES

• Acid pKa: 13.382591
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.2190533
• LogD (pH = 7.4): -2.7191076
• Log P: -0.43540075
• Molar Refractivity: 49.2843 cm^3
• Polarizability: 19.017965 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: White Crystalline Solid

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false