7H-purin-6-amine hydrate hydrochloride

• ChemBase ID: 109511
• Molecular Formular: C5H8ClN5O
• Molecular Mass: 189.60292
• Monoisotopic Mass: 189.04173758
• SMILES: O.Cl.Nc1ncnc2c1[nH]cn2
• Canonical SMILES: Nc1ncnc2c1[nH]cn2.O.Cl
• InChI: InChI=1S/C5H5N5.ClH.H2O/c6-4-3-5(9-1-7-3)10-2-8-4;;/h1-2H,(H3,6,7,8,9,10);1H;1H2
• InChIKey: MYRDTAUFFBYTHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7H-purin-6-amine hydrate hydrochloride
• IUPAC Traditional name: vitamin B4 hydrate hydrochloride
• Synonyms: ADENINE HCl

Database IDs

• CAS Number: 6055-72-7
• PubChem SID: 162096260
• PubChem CID: 24211900

CALCULATED PROPERTIES

• Acid pKa: 10.293441
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.79091805
• LogD (pH = 7.4): -0.57753104
• Log P: -0.57347023
• Molar Refractivity: 38.2195 cm^3
• Polarizability: 13.361899 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05211373

MP Biomedicals Rare Chemical collection