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131100-00-0 molecular structure
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(1R)-4-bromo-1-[(1S,2S,6R,8S)-1,8-dihydrogenio-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-amine hydrochloride

ChemBase ID: 71244
Molecular Formular: C14H26BBrClNO2
Molecular Mass: 366.52974
Monoisotopic Mass: 365.09284916
SMILES and InChIs

SMILES:
[C@@]12(OB(O[C@@H]2C[C@H]2C([C@@H]1C2)(C)C)[C@@H](N)CCCBr)C.Cl
Canonical SMILES:
BrCCC[C@@H](B1O[C@H]2[C@](O1)(C)[C@H]1C[C@@H](C2)C1(C)C)N.Cl
InChI:
InChI=1S/C14H25BBrNO2.ClH/c1-13(2)9-7-10(13)14(3)11(8-9)18-15(19-14)12(17)5-4-6-16;/h9-12H,4-8,17H2,1-3H3;1H/t9?,10?,11-,12+,14+;/m1./s1
InChIKey:
CDYXWBZBKWTDFI-PCHASZHXSA-N

Cite this record

CBID:71244 http://www.chembase.cn/molecule-71244.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R)-4-bromo-1-[(1S,2S,6R,8S)-1,8-dihydrogenio-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-amine hydrochloride
(1R)-4-bromo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0?,?]decan-4-yl]butan-1-amine hydrochloride
IUPAC Traditional name
(1R)-4-bromo-1-[(1S,2S,6R,8S)-1,8-dihydrogenio-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-amine hydrochloride
(1R)-4-bromo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0?,?]decan-4-yl]butan-1-amine hydrochloride
Synonyms
(1R)-1-Amino-4-bromobutan-1-ylboronic acid (1S,2S,3R,5S)-(+)-2,3-pinanediol ester hydrochloride
CAS Number
131100-00-0
MDL Number
MFCD12922969
PubChem SID
162036834
PubChem CID
56972885

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 56972885 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.7095408  LogD (pH = 7.4) 2.1028678 
Log P 3.9959  Molar Refractivity 74.8014 cm3
Polarizability 31.869114 Å3 Polar Surface Area 44.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

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REFERENCES

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PATENTS

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