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66504-82-3 molecular structure
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(1R,5S)-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane hydrochloride

ChemBase ID: 162044
Molecular Formular: C12H16ClN
Molecular Mass: 209.71514
Monoisotopic Mass: 209.0971272
SMILES and InChIs

SMILES:
Cl.c1(ccc(cc1)[C@@]12[C@@H](CNC1)C2)C
Canonical SMILES:
Cc1ccc(cc1)[C@@]12CNC[C@H]2C1.Cl
InChI:
InChI=1S/C12H15N.ClH/c1-9-2-4-10(5-3-9)12-6-11(12)7-13-8-12;/h2-5,11,13H,6-8H2,1H3;1H/t11-,12+;/m1./s1
InChIKey:
OTZOPAFTLUOBOM-LYCTWNKOSA-N

Cite this record

CBID:162044 http://www.chembase.cn/molecule-162044.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,5S)-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane hydrochloride
IUPAC Traditional name
(1R,5S)-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane hydrochloride
Synonyms
(1R,5S)-1-(4-Methylphenyl)-3-azabicyclo[3.1.0]hexane Hydrochloride
(+)-Bicifadine Hydrochloride
CAS Number
66504-82-3
PubChem SID
162256179
PubChem CID
46783598

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B382240 external link Add to cart
PubChem 46783598 external link
Data Source Data ID Price
TRC
B382240 external link Add to cart Please log in.
Data Source Data ID
PubChem 46783598 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.1763103  LogD (pH = 7.4) -0.86237687 
Log P 2.0597963  Molar Refractivity 54.3087 cm3
Polarizability 21.331299 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B382240 external link
A novel non-narcotic analgesic drug for the treatment of acute pain, chronic pain, and symptoms of neuropathic disorders.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Wang, R., et al.: J. Clin. Pharmacol., 22, 160 (1982)
  • • Stephenson, G., et al.: Adv. Drug Delivery Rev., 48, 67 (1982)
  • • Blanco, M., et al.: J. Pharm. Sci., 92, 823 (1982)
  • • Woo, Y., et al.: J. Pharm. Biomed. Anal., 36, 955 (1982)
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PATENTS

PATENTS

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INTERNET

INTERNET

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