Basic information
- CAS
4005-49-6- Standard SMILES
O=C(Nc1ncnc2nc[nH]c12)c1ccccc1- InChIKey
QQJXZVKXNSFHRI-UHFFFAOYSA-N- Molecular formula
- C12H9N5O
- Average molar mass
- 239.23 g/mol
- Monoisotopic mass
- 239.08070993
Names & identifiers
- Preferred name
- 6-Benzamidopurine
- IUPAC
- N-(7H-purin-6-yl)benzamide
- English name
- N-Benzoylaminopurine
- Molecular formula
- C12H9N5O
- Molecular weight
- 239.23
Names & synonyms
N6-Benzoyladenine4005-49-66-BenzamidopurineBenzamide, N-1H-purin-6-yl-n-benzoyladenine7BQB2WI1II6-N-BenzoyladenineAdenine, N-benzoyl-6-benzoyladenineNSC 98641ADENINE, N6-BENZOYL-NSC-98641
Show more names
N6-BENZOYLAMINOPURINEN-(7H-purin-6-yl)benzamideN-BZ-ADEN4-Bz-adenineN-(9H-Purin-6-yLN4-Benzoyl adenine6-Benzoylaminopurin
6-(BENZOYLAMINO)PURINEDTXSID90193112N-9H-PURIN-6-YLBENZAMIDEBENZAMIDE, N-PURIN-6-YL-BENZAMIDE, N-9H-PURIN-6-YL-1H-PURINE, 6-(BENZOYLAMINO)-RefChem:540436DTXCID00115603
Database identifiers
- CAS
4005-49-6- PubChem CID
- 97075
- DTXSID
DTXSID90193112- ChEMBL
CHEMBL525721- ChEBI
CHEBI:177659- UNII
- 7BQB2WI1II
- EC Number
- 629-048-6
- Nikkaji
- J3.754.741G、J715.610C
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 83.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 305
Physicochemical properties
- Melting point
- 242 · 242-244°C
- Density
- 1.494 g/cm3 · 1.494 g/cm3
- storage temp.
- 2 · 2-8°C
- Water Solubility
- Insoluble in water
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- powder to crystal
- pka
- 11.98 · 11.98±0.20(Predicted)
- color
- White to Almost white
- BRN
- 20585 · 20585
- InChI
- InChI=1S/C12H9N5O/c18-12(8-4-2-1-3-5-8)17-11-9-10(14-6-13-9)15-7-16-11/h1-7H,(H2,13,14,15,16,17,18)
- InChIKey
- QQJXZVKXNSFHRI-UHFFFAOYSA-N
- SMILES
- C(NC1=C2C(=NC=N1)NC=N2)(=O)C1=CC=CC=C1
- CAS DataBase Reference
- 4005 · 4005-49-6(CAS DataBase Reference)
- FDA UNII
- 7 BQB2WI1II · 7BQB2WI1II
- UNSPSC Code
- 41106305 · 41106305
- NACRES
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory InformationBenzamide, N-1H-purin-6-yl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Sens. 1 (100%)
Regulatory information
Regulatory InformationBenzamide, N-1H-purin-6-yl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Chemistry & industry
Applications
UsesN6-Benzoyladenine is used in the organic synthesis of adenine derivative molecules such as bicyclic adenine nucleoside via a condensation reaction between L-threo-pentofuranose derivative 1 and 6-N-benzoyladenine and to produce oxy-peptide nucleic acids.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
成都彼样生物科技有限公司
Related reactions
20 records
Compound notes
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