N,N,N-trimethyl-7H-purin-6-aminium chloride

• ChemBase ID: 148784
• Molecular Formular: C8H12ClN5
• Molecular Mass: 213.66738
• Monoisotopic Mass: 213.07812309
• SMILES: C[N+](C)(C)c1c2c(nc[nH]2)ncn1.[Cl-]
• Canonical SMILES: C[N+](c1ncnc2c1[nH]cn2)(C)C.[Cl-]
• InChI: InChI=1S/C8H12N5.ClH/c1-13(2,3)8-6-7(10-4-9-6)11-5-12-8;/h4-5H,1-3H3,(H,9,10,11,12);1H/q+1;/p-1
• InChIKey: JSVIFNMHKUROQN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,N-trimethyl-7H-purin-6-aminium chloride
• IUPAC Traditional name: N,N,N-trimethyl-7H-purin-6-aminium chloride
• Synonyms: NSC-51095; Trimethylpurin-6-ylammonium chloride; Purin-6-yltrimethylammonium chloride; 三甲基嘌呤-6-基氯化铵; 嘌呤-6-基三甲基氯化铵

Database IDs

• CAS Number: 13020-83-2
• MDL Number: MFCD00011946
• PubChem SID: 162242959
• PubChem CID: 5462820

CALCULATED PROPERTIES

• Acid pKa: 7.139161
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6937253
• LogD (pH = 7.4): -4.061606
• Log P: -3.68484
• Molar Refractivity: 63.1404 cm^3
• Polarizability: 19.186039 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H12ClN5