4-{[4-(cyclopropylmethyl)piperazin-1-yl]methyl}-1,3-thiazol-2-amine

• ChemBase ID: 241979
• Molecular Formular: C12H20N4S
• Molecular Mass: 252.379
• Monoisotopic Mass: 252.14086766
• SMILES: n1c(scc1CN1CCN(CC2CC2)CC1)N
• Canonical SMILES: Nc1scc(n1)CN1CCN(CC1)CC1CC1
• InChI: InChI=1S/C12H20N4S/c13-12-14-11(9-17-12)8-16-5-3-15(4-6-16)7-10-1-2-10/h9-10H,1-8H2,(H2,13,14)
• InChIKey: QGEGZMYNITVTRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(cyclopropylmethyl)piperazin-1-yl]methyl}-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-{[4-(cyclopropylmethyl)piperazin-1-yl]methyl}-1,3-thiazol-2-amine
• Synonyms: 4-{[4-(cyclopropylmethyl)piperazin-1-yl]methyl}-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD13491991
• PubChem SID: 164297889
• PubChem CID: 61441489

CALCULATED PROPERTIES

• Acid pKa: 16.673777
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7861575
• LogD (pH = 7.4): -0.025968047
• Log P: 1.1379281
• Molar Refractivity: 71.4527 cm^3
• Polarizability: 27.4028 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.391

Product Information

• Purity: 95%