Basic information
- Standard SMILES
CCOc1ncnc2nc[nH]c12- InChIKey
BMLKPGJBYUTIHT-UHFFFAOYSA-N- Molecular formula
- C7H8N4O
- Average molar mass
- 164.16 g/mol
- Monoisotopic mass
- 164.06981088
Names & identifiers
- Preferred name
- 6-Ethoxypurine
- IUPAC
- 6-ethoxy-7H-purine
- English name
- 6-Ethoxypurine
- Molecular formula
- C7H8N4O
- Molecular weight
- 164.16
Names & synonyms
6-Ethoxypurine17861-06-2Purine, 6-ethoxy-6-ethoxy-9H-purine1H-Purine, 6-ethoxy-9H-Purine, 6-ethoxy-NSC 19074ZKE4MT86VPEINECS 241-813-2UNII-ZKE4MT86VPNSC-19074DTXSID20170517
Show more names
6-ethoxy-purin6-ethoxy-1h-purin6-ETHOXY-2-BROMONAPHTHALENE
RefChem:104599DTXCID50930081H-PURINE, 6-ETHOXY-(9CI)241-813-2BMLKPGJBYUTIHT-UHFFFAOYSA-N6-ethoxy-7H-purine6-Ethoxy-1H-purine1H-Purine, 6-ethoxy- (9CI)
Database identifiers
- CAS
17861-06-2- PubChem CID
- 87338
- DTXSID
DTXSID20170517- ChEMBL
CHEMBL4642722- UNII
- ZKE4MT86VP
- EC Number
- 241-813-2
- Nikkaji
- J260.770K
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 63.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 154
Physicochemical properties
- Melting point
- 220 · 220-222 °C
- Boiling point
- 294.9 · 294.9±50.0 °C(Predicted)
- Density
- 1.45 · 1.45±0.1 g/cm3(Predicted)
- pka
- 8.46 · 8.46±0.20(Predicted)
- FDA UNII
- 4 MT86VP · ZKE4MT86VP
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- WGK Germany
- 3 · 3
- RTECS
- 8530000 · UO8530000
- HS Code
- 2933998090 · 2933998090
- Toxicity
- 50 · mouse,LD50,parenteral,94mg/kg (94mg/kg),Journal of Pharmaceutical Sciences. Vol. 71, Pg. 618, 1982.
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- rtecs
- UO8530000
- hs_code
- 2933998090
- Toxicity
- mouse,LD50,parenteral,94mg/kg (94mg/kg),Journal of Pharmaceutical Sciences. Vol. 71, Pg. 618, 1982.
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers4 total
Nanjing jinheyou Trading Co., Ltd.15705188088 · [email protected]
上海伯韵医药科技有限公司13817873692 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
Coresyn Pharmatech Co., Ltd.+86-571-86626709 +86-18157142896 · [email protected]
Related reactions
2 records
Linked notes
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