N-[(4-methylmorpholin-2-yl)methyl]-1,3-thiazol-2-amine

• ChemBase ID: 284341
• Molecular Formular: C9H15N3OS
• Molecular Mass: 213.2999
• Monoisotopic Mass: 213.09358312
• SMILES: c1(nccs1)NCC1OCCN(C1)C
• Canonical SMILES: CN1CCOC(C1)CNc1nccs1
• InChI: InChI=1S/C9H15N3OS/c1-12-3-4-13-8(7-12)6-11-9-10-2-5-14-9/h2,5,8H,3-4,6-7H2,1H3,(H,10,11)
• InChIKey: ZGXKOJCCDSYBKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methylmorpholin-2-yl)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: N-[(4-methylmorpholin-2-yl)methyl]-1,3-thiazol-2-amine
• Synonyms: N-[(4-methylmorpholin-2-yl)methyl]-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD21643611
• PubChem SID: 180669872
• PubChem CID: 73994620

CALCULATED PROPERTIES

• Acid pKa: 14.798904
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.27546602
• LogD (pH = 7.4): 0.6105006
• Log P: 0.6489779
• Molar Refractivity: 57.6973 cm^3
• Polarizability: 21.803734 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.135

Product Information

• Purity: 95%