Acefylline

C9H10N4O4CAS 652-37-9238.20 g/mol

Open in Covalent MOL file
NONNOOHNO
Carboxylic acid

Properties

Molecular formula
C9H10N4O4
Molar mass
238.20 g/mol
Exact mass
238.0702 Da
Melting point
271 °C
logP
-1.48Crippen estimate
Polar surface area
99.1 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 65 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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, P501

Identifiers

CAS number
652-37-9
SMILES
Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O
InChIKey
HCYFGRCYSCXKNQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

15 names · show all
  • 7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-
  • Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-
  • 1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purine-7-acetic acid
  • 7-Theophyllineacetic acid
  • 7-(Carboxymethyl)theophylline
  • 1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxopurine-7-acetic acid
  • 7-Theophyllinylacetic acid
  • Theophyllineacetic acid
  • Acephylline
  • N-7-Theophyllineacetic acid
  • Carboxymethyltheophylline
  • NSC 52996
  • 2-(1,3-Dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)acetic acid
  • 2-(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetic acid
  • 2-(1,3-Dimethyl-2,6-dioxopurin-7-yl)acetic acid

Work with Acefylline

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Etofylline519-37-964 % similar Proxyphylline603-00-962 % similar Diprophylline479-18-558 % similar Doxofylline69975-86-657 % similar Caffeine58-08-256 % similar Caffeine monohydrate5743-12-452 % similar Theofibrate54504-70-046 % similar 2-(Acetyloxy)benzoic acid mixt. with 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione53908-20-642 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-(2,4-Dinitrophenyl)-2-(propan-2-ylidene)hydrazine1567-89-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook