3,5-dimethyl 2,6-bis(13C)methyl-4-(2-nitrophenyl)-1,4-dihydro(2,3,5,6-13C4)pyridine-3,5-dicarboxylate|3,5-dimethyl 2,6-bis(13</...

General Information

Structure

Molecular Formula

C₁₇H₁₈N₂O₆

Molecular Mass

354.2758587

Exact Mass

354.14332501

Charge

InChI

InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3/i1+1,2+1,9+1,10+1,13+1,14+1,16+1,17+1

InChIKey

HYIMSNHJOBLJNT-UERCFELYSA-N

Canonic Smiles

CO[13C](=O)[13C]1=[13C]([13CH3])N[13C](=[13C](C1c1ccccc1[N+](=O)[O-])[13C](=O)OC)[13CH3]

Isomeric Smiles

CO[13C](=O)[13C]1=[13C](N[13C](=[13C](C1c1ccccc1[N+](=O)[O-])[13C](=O)OC)[13CH3])[13CH3]

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.5918752

LogD (pH = 7.4)

1.8118262

Log P

1.8154943

Molar Refractivity

92.1647

Polarizability

33.98248

Polar Surface Area

110.45

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

3,5-dimethyl 2,6-bis(¹³C)methyl-4-(2-nitrophenyl)-1,4-dihydro(2,3,5,6-¹³C₄)pyridine-3,5-dicarboxylate

IUPAC name

3,5-dimethyl 2,6-bis(¹³C)methyl-4-(2-nitrophenyl)-1,4-dihydro(2,3,5,6-¹³C₄)pyridine-3,5-dicarboxylate

Synonyms

硝苯地平-13C81,4-二氢-2,6-二甲基-4-(2-硝基苯基)-3,5-吡啶-2,3,5,6-13C4-二羧酸-13C2 二甲酯1,4-Dihydro-2,6-dimethyl-4-(2-nitrophenyl)-3,5-pyridine-2,3,5,6-13C4-dicarboxylic-13C2 acid dimethyl esterNifedipine-13C8

Names and Identifiers

Registration numbers

MDL Number

MFCD08702843

PubChem CID

49849382

PubChem SID

162230411

Registration numbers

Properties

Product Information

Empirical Formula (Hill Notation)

13C8C9H18N2O6

Isotopic Purity

99 atom % 13C

Mol. Weight

mol wt 354.27 by atom % calculation

Safety Information

Safety Statements

26-36

German water hazard class

European Hazard Symbols

Harmful (Xn)

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

GHS Signal Word

Warning

GHS Hazard statements

H302

MSDS Link

Download link

Risk Statements

Physical Property

Mass Shift

M+8

Melting Point

172-174 °C(lit.)

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

604593

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Molecule Details

References

PubChem Literature

No Data Available

Click here to submit data

References

Bioactivity

PubChem BioAssay

Bioactivity

Data Source

Commercial Catalog

Academic Data

Names and Identifiers

IUPAC Traditional name

3,5-dimethyl 2,6-bis(¹³C)methyl-4-(2-nitrophenyl)-1,4-dihydro(2,3,5,6-¹³C₄)pyridine-3,5-dicarboxylate

IUPAC name

3,5-dimethyl 2,6-bis(¹³C)methyl-4-(2-nitrophenyl)-1,4-dihydro(2,3,5,6-¹³C₄)pyridine-3,5-dicarboxylate

Synonyms

Registration numbers

MDL Number

MFCD08702843

PubChem CID

49849382

PubChem SID

162230411

Properties

Product Information

Empirical Formula (Hill Notation)

13C8C9H18N2O6

Isotopic Purity

99 atom % 13C

Mol. Weight

mol wt 354.27 by atom % calculation

Safety Information

Safety Statements

26-36

German water hazard class

European Hazard Symbols

Harmful (Xn)

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

GHS Signal Word

Warning

GHS Hazard statements

H302

MSDS Link

Download link

Risk Statements

Physical Property

Mass Shift

M+8

Melting Point

172-174 °C(lit.)

Molecule Details

Sigma Aldrich

604593

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

References

PubChem Literature

No Data Available

Click here to submit data

Bioactivity

PubChem BioAssay

Molecule

ID:136140