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68-94-0 molecular structure
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9H-purin-6-ol

ChemBase ID: 105837
Molecular Formular: C5H4N4O
Molecular Mass: 136.11146
Monoisotopic Mass: 136.03851077
SMILES and InChIs

SMILES:
Oc1ncnc2c1nc[nH]2
Canonical SMILES:
Oc1ncnc2c1nc[nH]2
InChI:
InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
InChIKey:
FDGQSTZJBFJUBT-UHFFFAOYSA-N

Cite this record

CBID:105837 http://www.chembase.cn/molecule-105837.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9H-purin-6-ol
IUPAC Traditional name
C5H3N4O
9H-purin-6-ol
Synonyms
Hypoxanthine
6-Hydroxypurine
HYPOXANTHINE ANHYDROUS
9H-Purin-6-ol
次黄嘌呤
CAS Number
68-94-0
EC Number
200-697-3
MDL Number
MFCD00005725
Beilstein Number
5811
Merck Index
144869
PubChem SID
162087642
PubChem CID
790

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 790 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.140596  H Acceptors
H Donor LogD (pH = 5.5) -0.005743584 
LogD (pH = 7.4) -0.012672113  Log P -0.0056520975 
Molar Refractivity 33.8798 cm3 Polarizability 12.861158 Å3
Polar Surface Area 74.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300°C expand Show data source
150°C (dec.) expand Show data source
Partition Coefficient
-0.38994 expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
UP0791000 expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
expand Show data source
Purity
≥99% expand Show data source
95+% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02194687 external link
Cell Culture Reagent
Anhydrous
Crystalline
Purity: 99+%

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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