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111469-81-9 molecular structure
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(1S,2S,13R,21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol hydrochloride

ChemBase ID: 131661
Molecular Formular: C26H27ClN2O3
Molecular Mass: 450.95718
Monoisotopic Mass: 450.17102041
SMILES and InChIs

SMILES:
c1ccc2c(c1)c1c([nH]2)[C@H]2[C@@]34CCN([C@H]([C@@]3(C1)O)Cc1c4c(c(cc1)O)O2)CC1CC1.Cl
Canonical SMILES:
Oc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@@H](C2)[C@]4(O)Cc2c1[nH]c1c2cccc1)CC1CC1.Cl
InChI:
InChI=1S/C26H26N2O3.ClH/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14;/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2;1H/t20-,24+,25+,26-;/m1./s1
InChIKey:
KNJKRQXCFJCQHC-IDRHMUJXSA-N

Cite this record

CBID:131661 http://www.chembase.cn/molecule-131661.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,13R,21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol hydrochloride
IUPAC Traditional name
naltrindole hydrochloride
Synonyms
NTI hydrochloride
Naltrindole hydrochloride
CAS Number
111469-81-9
MDL Number
MFCD00069313
PubChem SID
162225938
24278062
PubChem CID
24840086

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
N115 external link Add to cart Please log in.
Data Source Data ID
PubChem 24840086 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.129579  H Acceptors
H Donor LogD (pH = 5.5) 0.267559 
LogD (pH = 7.4) 1.9824874  Log P 3.065254 
Molar Refractivity 117.7816 cm3 Polarizability 46.768105 Å3
Polar Surface Area 68.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Bioassay(PubChem)
Solubility
H2O: soluble8 mg/mL expand Show data source
methanol: soluble4.5 mg/mL expand Show data source
Apperance
off-white solid expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Gene Information
human ... OPRD1(4985) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - N115 external link
Biochem/physiol Actions
Highly selective, non-peptide δ-opioid receptor antagonist that crosses the blood-brain barrier.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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