Chemical Properties of 6H-Purin-6-one, 1,7-dihydro-1-methyl- (CAS 1125-39-9)

InChI

InChI=1S/C6H6N4O/c1-10-3-9-5-4(6(10)11)7-2-8-5/h2-3H,1H3,(H,7,8)

InChI Key

KIQMCGMHGVXDFW-UHFFFAOYSA-N

Formula

C6H6N4O

SMILES

Cn1cnc2[nH]cnc2c1=O

Molecular Weight¹

150.14

CAS

1125-39-9

Other Names

• Hypoxanthine, 1-methyl-
• 1-Methylhypoxanthine
• Purin-6(1H)-one, 1-methyl

• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
IE	8.71	eV	Relay (1.0) Calculated Property
logPoct/wat	-0.825		Crippen Calculated Property
McVol	102.270	ml/mol	McGowan Calculated Property
Inp	[1969.00; 1969.00]
Inp	1969.00		NIST
Inp	1969.00		NIST

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Similar Compounds

Find more compounds similar to 6H-Purin-6-one, 1,7-dihydro-1-methyl-.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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