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Acebrophylline

CAT: 1299-RM-A021600-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-A021600-02Size:25 mg
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CAS Number
96989-76-3
Synonyms
Ambroxol Theophylline-7-Acetic Acid
Molecular Formula
C13H18Br2N2O*C9H10N4O4
Molecular Weight
378.11*238.20
Target Alternative Name
Acebrophylline
Product Name Synonym
Ambroxol Theophylline-7-Acetic Acid

Chemical Information

(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid--4-(((2-amino-3,5-dibromophenyl)methyl)amino)cyclohexan-1-ol (1/1)

See also: Ambroxol acefyllinate (annotation moved to) ... View More ...

CAS Number96989-76-3
PubChem CID176595
IUPAC Name4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid
Molecular FormulaC22H28Br2N6O5
Molecular Weight616.3
Topological Polar Surface Area154
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count35
Formal Charge0
Complexity645
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O.C1CC(CCC1NCC2=C(C(=CC(=C2)Br)Br)N)O
InChI
InChI=1S/C13H18Br2N2O.C9H10N4O4/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10;1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h5-6,10-11,17-18H,1-4,7,16H2;4H,3H2,1-2H3,(H,14,15)
InChIKey
IPUHJDQWESJTGD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid--4-(((2-amino-3,5-dibromophenyl)methyl)amino)cyclohexan-1-ol (1/1)
CAS: 96989-76-3
CID: 176595
Formula: C22H28Br2N6O5
MW: 616.3
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight616.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass616.04674
Monoisotopic Mass614.04879
Topological Polar Surface Area154 Ų
Heavy Atom Count35
Formal Charge0
Complexity645
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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