1-(4-methyl-1,3-thiazol-2-yl)cycloheptan-1-amine hydrochloride

• ChemBase ID: 261639
• Molecular Formular: C11H19ClN2S
• Molecular Mass: 246.79996
• Monoisotopic Mass: 246.0957473
• SMILES: c1(nc(cs1)C)C1(N)CCCCCC1.Cl
• Canonical SMILES: NC1(CCCCCC1)c1scc(n1)C.Cl
• InChI: InChI=1S/C11H18N2S.ClH/c1-9-8-14-10(13-9)11(12)6-4-2-3-5-7-11;/h8H,2-7,12H2,1H3;1H
• InChIKey: HSMAUTBGFUBWIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-1,3-thiazol-2-yl)cycloheptan-1-amine hydrochloride
• IUPAC Traditional name: 1-(4-methyl-1,3-thiazol-2-yl)cycloheptan-1-amine hydrochloride
• Synonyms: 1-(4-methyl-1,3-thiazol-2-yl)cycloheptan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD12912944
• PubChem SID: 164317549
• PubChem CID: 45791856

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.335155
• LogD (pH = 7.4): 1.2041744
• Log P: 2.43433
• Molar Refractivity: 59.3133 cm^3
• Polarizability: 23.54485 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 2.517

Product Information

• Purity: 95%