Basic information
- CAS
1502-46-1- Standard SMILES
O=C1Nc2nc(=O)nc3[nH]c(=O)nc(n23)N1- InChIKey
PBKYCCOBOHDCIT-UHFFFAOYSA-N- Molecular formula
- C6H3N7O3
- Average molar mass
- 221.13 g/mol
- Monoisotopic mass
- 221.02973698
Overview
1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8-triol is a cyameluric acid. It is a tautomer of a 1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8(1H,3H,6H)-trione and a 1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8(1H,4H,7H)-trione.
Names & identifiers
- Preferred name
- 1,3,4,6,7,9,9b-Heptaazaphenalene-2,5,8(1H,3H,6H)-trione
- IUPAC
- 2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,4,8-triene-3,7,11-trione
- English name
- 2,5,8-Trihydroxy-1,3,4,6,7,9,9b-heptaaza-9bH-phenalene
- Molecular formula
- C6H3N7O3
- Molecular weight
- 221.13
Names & synonyms
1502-46-11,3,4,6,7,9,9b-Heptaazaphenalene-2,5,8(1H,3H,6H)-trioneCyameluric acid1,3,3A1,4,6,7,9-heptaazaphenalene-2,5,8(1H,3H,6H)-trione1,3,4,6,7,9,9b-Heptaazaphenalene-2,5,8-triol1,3,3a1,4,6,7,9-heptaazaphenalene-2,5,8-triol2,5,8-Trihydroxy-1,3,4,6,7,9,9b-heptaaza-9bH-phenaleneNSC156433FC54F41J582,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,4,8-triene-3,7,11-trioneNSC-156433NSC 156433
Show more names
1,3,3a1,4,6,7,9-heptaza-2,5,8(1H,3H,6H)-trione
BAS 00721841UNII-FC54F41J58C6H3N7O3SCHEMBL12631716CHEBI:38050CHEBI:38052CHEBI:38054DTXSID80164492
Database identifiers
- CAS
1502-46-1- PubChem CID
- 291317
- DTXSID
DTXSID80164492
Properties
Computed structural properties
- XLogP
- -1.5
- Topological polar surface area
- 128 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 530
Physicochemical properties
- Density
- 2.96 · 2.96±0.1 g/cm3(Predicted)
- pka
- 4.7 · 4.70±0.20(Predicted)
- FDA UNII
- 54 F41J58 · FC54F41J58
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers23 total
上海腾准生物科技有限公司19821570922 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
深圳睿迅光电材料科技有限公司0755-26718755; 15889762949 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
郑州德元凯化工有限公司17837139533 · [email protected]
河南利恩化工产品有限公司0371-63357898 15378766539 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
河南东元化工科技有限公司16696119288 · [email protected]
吉林中科研伸科技有限公司0431-80534353 19917294565 · [email protected]
河南普赛化工产品有限公司0371-63357898 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
山东弗珍化学科技有限公司13146841504 · [email protected]
吉林中科研伸科技有限公司0431-80534350 15044023330 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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