Theophylline-7-acetaldehyde

CAT: 0572-TRC-T343870-250MGSize: 250 mgDry Ice: NoHazardous: No

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CAT#:0572-TRC-T343870-250MGSize:250 mg

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CAS Number

5614-53-9

Synonyms

1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxopurine-7-acetaldehyde; 7-(Formylmethyl)theophylline; 7-Theophyllineacetaldehyde

Hazard Statement

Causes skin irritation.

Purity

>95% (HPLC)

Smiles

>>O=C1N(C)C(N(C)C2=C1N(CC(O)O)C=N2)=O.O=CCN3C=NC(N(C)C(N4C)=O)=C3C4=O

Shipping Conditions

Room Temperature

Storage Conditions

-20°C

Chemical Information

Theophylline-7-acetaldehyde

CAS Number	5614-53-9
PubChem CID	14482471
IUPAC Name	2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetaldehyde
Molecular Formula	C9H10N4O3
Molecular Weight	222.20
XLogP	-0.8
Topological Polar Surface Area	75.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	16
Formal Charge	0
Complexity	346

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC=O

InChI

InChI=1S/C9H10N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h4-5H,3H2,1-2H3

InChIKey

LXIWYKGAOIXZFO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 5614-53-9

CID: 14482471

Formula: C9H10N4O3

MW: 222.20

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	222.20
XLogP3	-0.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	222.07529019
Monoisotopic Mass	222.07529019
Topological Polar Surface Area	75.5 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	346
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

Related Products

Catalog	Name
E926675	7-Ethyl Theophylline
TRC-T343860-1G	Theophylline-7-acetic Acid
TRC-C981090-250MG	7-(2-Cyanoethyl)-theophylline
TRC-H952640-100MG	7-(b-Hydroxypropyl)theophylline
TRC-C981090-500MG	7-(2-Cyanoethyl)-theophylline
TRC-C984680-100MG	7-(2-Chloroethyl)theophylline
B144630	7-(3-Bromopropyl)theophylline
TRC-T343860-25G	Theophylline-7-acetic Acid
TRC-C981090-1G	7-(2-Cyanoethyl)-theophylline
TRC-C984680-50MG	7-(2-Chloroethyl)theophylline

Alternative Products

Catalog	Name
467471-01	Theophylline-7-acetaldehyde
275266-01	7-Ethyl theophylline
sc-202836	7- (β-Hydroxyethyl) -theophylline
AR-T01789-01	Theophylline Impurity 7
CS-T-56415	7- (-Ã-Hydroxypropyl) theophylline
CS-O-61118	7-hydroxymethyl Theophylline
FC33317	7- (2-Chloroethyl) theophylline
BAA81138	7- (2-Cyanoethyl) -theophylline
MBS3841802-01	Theophylline-7-acetic acid
abx183804-01	7-(2-Chloroethyl)theophylline

Theophylline-7-acetaldehyde

Chemical Information

Related Products

Alternative Products

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