Acefylline

HCID 69550

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Basic information

CAS: 652-37-9
Standard SMILES: Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O
InChIKey: HCYFGRCYSCXKNQ-UHFFFAOYSA-N
Molecular formula: C9H10N4O4
Average molar mass: 238.2 g/mol
Monoisotopic mass: 238.0702048

Overview

2-(1,3-dimethyl-2,6-dioxo-7-purinyl)acetic acid is an oxopurine.

Names & identifiers

Preferred name: Acefylline
IUPAC: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid
English name: Theophylline-7-acetic acid
Molecular formula: C9H10N4O4
Molecular weight: 238.2

Names & synonyms

Acefylline652-37-9Theophylline-7-acetic acidAcephyllineTheophyllineacetic acid7-(Carboxymethyl)theophylline7-Theophyllineacetic acid7-Theophyllinylacetic acid2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acidNSC-52996caffeine carboxylic acidDTXSID6057796

Show more names

7-THEOPHYLLINE ACETIC ACIDAKOS BBS-00003810Theophylline-7-acetiacetyloxytheophyllineN-7-TheophyllineaceticLABOTEST-BB LT00053164

Doxophylline metabolite m2M494UE2YEP7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-NSC529961,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxopurine-7-acetic acidDTXCID70315852-(p-Chlorphenoxy)-2-methylpropyl 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxopurine-7-acetateRefChem:108749

Database identifiers

CAS: 652-37-9
PubChem CID: 69550
DTXSID: DTXSID6057796
ChEMBL: CHEMBL70246
ChEBI: CHEBI:94615
UNII: M494UE2YEP
EC Number: 211-490-2、920-131-5
Nikkaji: J7.075K

Properties

Computed structural properties

XLogP: -0.8
Topological polar surface area: 95.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 17
Formal charge: 0
Complexity: 385

Experimental & physicochemical properties

DrugsPharmaceuticals -> Brochodilators

Physicochemical properties

Melting point: 270 · 270-272 °C
Boiling point: 269 · 269-271 C
Density: 1 · 1+-.0.1 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
solubility: DMSO (Slightly)
form: Solid
pka: 3.72 · 3.72±0.10(Predicted)
color: White
Merck: 14 · 14,24
BRN: 279221 · 279221
Cosmetics Ingredients Functions: SKIN CONDITIONING
LogP: -0.49 · -0.490 (est)
CAS DataBase Reference: 652 · 652-37-9(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 494 UE2YEP · M494UE2YEP
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 302 · P302+P352-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 2 · 2
RTECS: 7451300 · UO7451300
HS Code: 2939.59 · 2939.59.0000
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 16.9% (11 of 65) of reports.

Warning

H302 (16.9%): 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 65 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.