4-chloro-6-hydrazinylpyrimidin-5-amine

• ChemBase ID: 14820
• Molecular Formular: C4H6ClN5
• Molecular Mass: 159.57694
• Monoisotopic Mass: 159.0311729
• SMILES: c1(c(c(ncn1)Cl)N)NN
• Canonical SMILES: NNc1ncnc(c1N)Cl
• InChI: InChI=1S/C4H6ClN5/c5-3-2(6)4(10-7)9-1-8-3/h1H,6-7H2,(H,8,9,10)
• InChIKey: ROYDODCAYOBXEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-hydrazinylpyrimidin-5-amine
• IUPAC Traditional name: 4-chloro-6-hydrazinylpyrimidin-5-amine
• Synonyms: 4-Chloro-6-hydrazino-pyrimidin-5-ylamine

Database IDs

• CAS Number: 42786-59-4
• MDL Number: MFCD04035542
• PubChem SID: 160978127
• PubChem CID: 222075

CALCULATED PROPERTIES

• Acid pKa: 18.660206
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.032441948
• LogD (pH = 7.4): 0.030269518
• Log P: 0.031131495
• Molar Refractivity: 43.309 cm^3
• Polarizability: 14.288677 Å^3
• Polar Surface Area: 89.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false