CAS 707-99-3 2-(6-Aminopurin-9-yl)ethanol (HCID 242652)

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Basic information

CAS: 707-99-3
Standard SMILES: Nc1ncnc2c1ncn2CCO
InChIKey: VAQOTZQDXZDBJK-UHFFFAOYSA-N
Molecular formula: C7H9N5O
Average molar mass: 179.18 g/mol
Monoisotopic mass: 179.08070991

Names & identifiers

Preferred name: 2-(6-Aminopurin-9-yl)ethanol
IUPAC: 2-(6-aminopurin-9-yl)ethanol
English name: 2-(6-Aminopurin-9-yl)ethanol
Molecular formula: C7H9N5O
Molecular weight: 179.18

Names & synonyms

2-(6-aminopurin-9-yl)ethanolDTXSID40287530RefChem:459106DTXCID90238678680-150-7707-99-39-(2-Hydroxyethyl)adenine9-(2-hydroxyethyl) adenine2-(6-amino-9H-purin-9-yl)ethan-1-olMFCD042207709-(2-Hydroxyethyl)-9H-adenine9-(2hydroxyethyl)adenine

Show more names

Adefovir Impurity 5 CRS6-AMINO-9H-PURIN-9-ETHANOLTenofovir Ethanol Impurity9-(2-Hydroxyethyl)adenine>2-(6-AMINOPURIN-9-YL)ETHANOL2-(6-azanylpurin-9-yl)ethanolTenofovirdisoproxil Impurity 39

9-(2'-hydroxyethyl)adenineCHEMBL95897HMS1544F046-Amino-9-(2-hydroxyethyl)purineBDBM500096972-(6-Amino-9H-purin-9-yl)ethanol #AC-223079h-purine-9-ethanol, 6-amino-

Database identifiers

CAS: 707-99-3
PubChem CID: 242652
DTXSID: DTXSID40287530
ChEMBL: CHEMBL95897
EC Number: 680-150-7
Nikkaji: J426.065A

Properties

Computed structural properties

XLogP: -0.8
Topological polar surface area: 89.9 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 178

Physicochemical properties

Melting point: 240 to · 240.0 to 244.0 °C
Boiling point: 473.2 · 473.2±55.0 °C(Predicted)
Density: 1.67 · 1.67±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: DMSO (Slightly, Sonicated), Methanol (Slightly, Sonicated)
pka: 14.35 · 14.35±0.10(Predicted)
form: Solid
color: White to Off-White
Water Solubility: 10 g/L · 10g/L at 20℃
λmax: 261 nm · 261nm(H2O)(lit.)
InChIKey: VAQOTZQDXZDBJK-UHFFFAOYSA-N
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 18-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25542

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

hs_code: 2933.99.8290
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319
REACH Registrations: Active
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313