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

• ChemBase ID: 48591
• Molecular Formular: C7H10ClN5O
• Molecular Mass: 215.6402
• Monoisotopic Mass: 215.05738765
• SMILES: c1(nc(nc(n1)Cl)N)N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1nc(N)nc(n1)Cl
• InChI: InChI=1S/C7H10ClN5O/c8-5-10-6(9)12-7(11-5)13-2-1-4(14)3-13/h4,14H,1-3H2,(H2,9,10,11,12)
• InChIKey: IOVZPVMGQUUNNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561887
• PubChem SID: 162053354
• PubChem CID: 53407988

CALCULATED PROPERTIES

• Acid pKa: 14.746447
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.65690786
• LogD (pH = 7.4): 0.6590448
• Log P: 0.65907216
• Molar Refractivity: 55.9001 cm^3
• Polarizability: 19.350828 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