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18683-91-5 molecular structure
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(1r,4r)-4-{[(2-amino-3,5-dibromophenyl)methyl]amino}cyclohexan-1-ol

ChemBase ID: 125784
Molecular Formular: C13H18Br2N2O
Molecular Mass: 378.10282
Monoisotopic Mass: 375.97858721
SMILES and InChIs

SMILES:
O[C@H]1CC[C@H](NCc2cc(Br)cc(Br)c2N)CC1
Canonical SMILES:
O[C@@H]1CC[C@H](CC1)NCc1cc(Br)cc(c1N)Br
InChI:
InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2/t10-,11-
InChIKey:
JBDGDEWWOUBZPM-XYPYZODXSA-N

Cite this record

CBID:125784 http://www.chembase.cn/molecule-125784.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1r,4r)-4-{[(2-amino-3,5-dibromophenyl)methyl]amino}cyclohexan-1-ol
IUPAC Traditional name
ambroxol
Synonyms
Ambroxol
CAS Number
18683-91-5
PubChem SID
162220131
PubChem CID
2132
ATC CODE
R05CB06
CHEMBL
153479
Chemspider ID
10276826
KEGG ID
D07442
Unique Ingredient Identifier
200168S0CL
Wikipedia Title
Ambroxol

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.48352024  LogD (pH = 7.4) 0.76556224 
Log P 2.652726  Molar Refractivity 81.9357 cm3
Polarizability 31.45754 Å3 Polar Surface Area 58.28 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 15.256605 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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