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113145-70-3 molecular structure
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3-[3-(4,4-diphenylpiperidin-1-yl)propyl] 5-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride

ChemBase ID: 130630
Molecular Formular: C36H40ClN3O6
Molecular Mass: 646.1723
Monoisotopic Mass: 645.2605637
SMILES and InChIs

SMILES:
CC1=C([C@H](C(=C(N1)C)C(=O)OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1)c1cccc(c1)[N+](=O)[O-])C(=O)OC.Cl
Canonical SMILES:
COC(=O)C1=C(C)NC(=C([C@@H]1c1cccc(c1)[N+](=O)[O-])C(=O)OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1)C.Cl
InChI:
InChI=1S/C36H39N3O6.ClH/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29;/h4-10,12-17,24,33,37H,11,18-23H2,1-3H3;1H/t33-;/m1./s1
InChIKey:
MHOSUIMBPQVOEU-MGDILKBHSA-N

Cite this record

CBID:130630 http://www.chembase.cn/molecule-130630.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[3-(4,4-diphenylpiperidin-1-yl)propyl] 5-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride
IUPAC Traditional name
3-[3-(4,4-diphenylpiperidin-1-yl)propyl] 5-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride
Synonyms
R-(-)-Niguldipine hydrochloride
R-(-)-尼古地平 盐酸盐
CAS Number
113145-70-3
MDL Number
MFCD00905004
PubChem SID
162224908
PubChem CID
6918096

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
N162 external link Add to cart Please log in.
Data Source Data ID
PubChem 6918096 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.93182  LogD (pH = 7.4) 3.4240158 
Log P 5.5991387  Molar Refractivity 186.8993 cm3
Polarizability 66.689835 Å3 Polar Surface Area 113.69 Å2
Rotatable Bonds 12  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Solubility
methanol: soluble expand Show data source
Apperance
pale yellow expand Show data source
Optical Rotation
[α]23/D -12.5°, c = 0.14 in methanol(lit.) 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

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - N162 external link
Biochem/physiol Actions
活性较低的对映体
Caution
感光性。塑料对其有强吸附性。

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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