1-(4-amino-6-chloro-1,3,5-triazin-2-yl)piperidin-4-ol

• ChemBase ID: 48602
• Molecular Formular: C8H12ClN5O
• Molecular Mass: 229.66678
• Monoisotopic Mass: 229.07303771
• SMILES: c1(nc(nc(n1)Cl)N)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc(N)nc(n1)Cl
• InChI: InChI=1S/C8H12ClN5O/c9-6-11-7(10)13-8(12-6)14-3-1-5(15)2-4-14/h5,15H,1-4H2,(H2,10,11,12,13)
• InChIKey: MQFWNYSJYNARGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-6-chloro-1,3,5-triazin-2-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(4-amino-6-chloro-1,3,5-triazin-2-yl)piperidin-4-ol
• Synonyms: 1-(4-Amino-6-chloro-1,3,5-triazin-2-yl)-4-piperidinol

Database IDs

• MDL Number: MFCD13561898
• PubChem SID: 162053365
• PubChem CID: 53407989

CALCULATED PROPERTIES

• Acid pKa: 15.015027
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.716742
• LogD (pH = 7.4): 0.71900296
• Log P: 0.71903193
• Molar Refractivity: 60.7655 cm^3
• Polarizability: 21.166502 Å^3
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false