N-(1,3-thiazol-2-ylmethyl)cyclopropanamine dihydrochloride

• ChemBase ID: 55585
• Molecular Formular: C7H12Cl2N2S
• Molecular Mass: 227.15458
• Monoisotopic Mass: 226.00982475
• SMILES: n1c(scc1)CNC1CC1.Cl.Cl
• Canonical SMILES: c1csc(n1)CNC1CC1.Cl.Cl
• InChI: InChI=1S/C7H10N2S.2ClH/c1-2-6(1)9-5-7-8-3-4-10-7;;/h3-4,6,9H,1-2,5H2;2*1H
• InChIKey: NFVLKLOUHURPDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-thiazol-2-ylmethyl)cyclopropanamine dihydrochloride
• IUPAC Traditional name: N-(1,3-thiazol-2-ylmethyl)cyclopropanamine dihydrochloride
• Synonyms: N-(1,3-Thiazol-2-ylmethyl)cyclopropanamine dihydrochloride

Database IDs

• MDL Number: MFCD11841305
• PubChem SID: 162060348
• PubChem CID: 45595341

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.302904
• LogD (pH = 7.4): 0.34369752
• Log P: 0.7291184
• Molar Refractivity: 41.0526 cm^3
• Polarizability: 16.269238 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false