(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)

HCID 176595

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Basic information

CAS: 179118-73-1
Standard SMILES: Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1
InChIKey: IPUHJDQWESJTGD-UHFFFAOYSA-N
Molecular formula: C22H28Br2N6O5
Average molar mass: 616.3 g/mol
Monoisotopic mass: 614.04879

Names & identifiers

Preferred name: (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)
IUPAC: 4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid
English name: Acebrophylline
Molecular formula: C22H28Br2N6O5
Molecular weight: 616.30292

Names & synonyms

DTXSID60914235(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)(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)RefChem:1049210DTXCID901343230acebrophylline96989-76-3Ambroxol acefyllinateAmbromucilBroncomnesSurfolaseAmbroxol theophyllinacetate

Show more names

Ambroxol Theophylline-7-Acetic Acid(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid - 4-[(2-amino-3,5-dibromobenzyl)amin:Cyclohexanol, 4-(((2-amino-3,5-dibromophenyl)methyl)amino)-,[1]trans-,mono(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purine-7-acetate) (salt)

179118-73-1Ambroxol (acefylline)Ambroxol theophyllinate0HM1E174TNambroxol-theophylline-7-acetate4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acidtrans-4-[[(2-Amino-3,5-dibromophenyl)methyl]amino]cyclohexanol 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purine-7-acetate2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetic acid; 4-[(2-amino-3,5-dibromophenyl)(methyl)amino]cyclohexan-1-ol

Database identifiers

CAS: 179118-73-1、96989-76-3
PubChem CID: 176595
DTXSID: DTXSID60914235
UNII: 0HM1E174TN
EC Number: 620-497-3

Properties

Computed structural properties

Topological polar surface area: 154 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 8
Rotatable bonds: 5
Heavy atoms: 35
Formal charge: 0
Complexity: 645

Physicochemical properties

Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H315
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P