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104713-75-9 molecular structure
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3-(3S)-1-benzylpyrrolidin-3-yl 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

ChemBase ID: 796334
Molecular Formular: C27H29N3O6
Molecular Mass: 491.53566
Monoisotopic Mass: 491.20563566
SMILES and InChIs

SMILES:
N1C(=C(C(C(=C1C)C(=O)OC)c1cc(ccc1)[N+](=O)[O-])C(=O)O[C@@H]1CN(CC1)Cc1ccccc1)C
Canonical SMILES:
COC(=O)C1=C(C)NC(=C(C1c1cccc(c1)[N+](=O)[O-])C(=O)O[C@H]1CCN(C1)Cc1ccccc1)C
InChI:
InChI=1S/C27H29N3O6/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19/h4-11,14,22,25,28H,12-13,15-16H2,1-3H3/t22-,25?/m0/s1
InChIKey:
VXMOONUMYLCFJD-XADRRFQNSA-N

Cite this record

CBID:796334 http://www.chembase.cn/molecule-796334.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3S)-1-benzylpyrrolidin-3-yl 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
IUPAC Traditional name
barnidipine
Synonyms
(S)-3-((S)-1-Benzylpyrrolidin-3-yl) 5-Methyl 2,6-diMethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CAS Number
104713-75-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O2354 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O2354 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.466343  H Acceptors
H Donor LogD (pH = 5.5) 0.87611085 
LogD (pH = 7.4) 2.650228  Log P 3.5068138 
Molar Refractivity 136.3588 cm3 Polarizability 51.66804 Å3
Polar Surface Area 111.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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