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Brc1cnc(nc1)C
Pyrimidine, 5-bromo-2-methyl-
CCCP1(=O)OP(=O)(CCC)OP(=O)(O1)CCC
1,3,5,2,4,6-Trioxatriphosphorinane, 2,4,6-tripropyl-, 2,4,6-trioxide
CC1(C)OB(OC1(C)C)B1OC(C(O1)(C)C)(C)C
2,2'-Bi-1,3,2-dioxaborolane, 4,4,4',4',5,5,5',5'-octamethyl-
O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.[Pd].[Pd]
Tris(dibenzylideneacetone)dipalladium
C1CCC(CC1)P(C1CCCCC1)C1CCCCC1.Cc1cc(C)c(c(c1)C)N1CCN(C1=[Ru](=Cc1ccccc1)(Cl)Cl)c1c(C)cc(cc1C)C
Ruthenium,[1,3-bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene]dichloro(phenylmethylene)(tricyclohexylphosphine)-, (SP-5-41)-

Theophylline

Cn1c(=O)n(C)c2c(c1=O)[nH]cn2 Request for Quotation
Chemical Name: Theophylline
CAS Number: 58-55-9
Product Number: AG00IABC(AGN-PC-0WAFD2)
Synonyms:
MDL No:
Molecular Formula: C7H8N4O2
Molecular Weight: 180.1640

Identification/Properties

Properties
MP:
271-273 °C
BP:
390.1°C at 760 mmHg
Storage:
Inert atmosphere;Room Temperature;
Form:
Solid
Refractive Index:
1.6700 (estimate)
Solubility:
0.1 M HCl: soluble
Computed Properties
Molecular Weight:
180.167g/mol
XLogP3:
0
Hydrogen Bond Donor Count:
1
Hydrogen Bond Acceptor Count:
3
Rotatable Bond Count:
0
Exact Mass:
180.065g/mol
Monoisotopic Mass:
180.065g/mol
Topological Polar Surface Area:
69.3A^2
Heavy Atom Count:
13
Formal Charge:
0
Complexity:
267
Isotope Atom Count:
0
Defined Atom Stereocenter Count:
0
Undefined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Covalently-Bonded Unit Count:
1
Compound Is Canonicalized:
Yes

Safety Information

GHS Pictogram:
Signal Word:
Danger
UN#:
2811
Hazard Statements:
H301
Precautionary Statements:
P301+P310
Class:
6.1
Packing Group:
Ⅲ

NMR Spectrum

Other Analytical Data

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