CAS 1173022-00-8|2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-(15N)carboxamide|2-azatricyclo[9.4.0.03,8]pentade...

Molecular Formula

C₁₅H₁₂N₂O

Molecular Mass

238.25464374

Exact Mass

238.09535275

InChI

InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)/i15+1,16+1

InChIKey

FFGPTBGBLSHEPO-IIJSWMDNSA-N

Canonic Smiles

[15NH2][13C](=O)N1c2ccccc2C=Cc2c1cccc2

Isomeric Smiles

c1ccc2c(c1)C=Cc1ccccc1N2[13C](=O)[15NH2]

JChem

Acid pKa

15.95836

H Acceptors

H Donor

LogD (pH = 5.5)

2.7660303

LogD (pH = 7.4)

2.7660303

Log P

2.7660303

Molar Refractivity

71.888

Polarizability

26.949377

Polar Surface Area

46.33

Rotatable Bonds

Lipinski's Rule of Five

true

Commercial Catalog

Academic Data

IUPAC Traditional name

2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-(¹⁵N)carboxamide

IUPAC name

2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-(¹⁵N)carboxamide

Synonyms

卡马西平-羧酰胺-13C,15NCarbamazepine-(carboxamide-13C,15N)

MDL Number

PubChem CID

PubChem SID

CAS Number

Product Information

Empirical Formula (Hill Notation)

13CC14H1215NNO

Mol. Weight

mol wt 238.23 by atom % calculation

Isotopic Purity

98 atom % 15N

99 atom % 13C

Safety Information

GHS Hazard statements

H302-H317-H334

Safety Statements

22-36/37/39

MSDS Link

Download link

GHS Pictograms

Respiratory sensitization, category 1

Germ cell mutagenicity, categories 1A,1B,2

Carcinogenicity, categories 1A,1B,2

Reproductive toxicity, categories 1A,1B,2

Specific Target Organ Toxicity – Single exposure, categories 1,2

Specific Target Organ Toxicity – Repeated exposure, categories 1,2

Aspiration Hazard, category 1

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 Precautionary statements

P261-P280-P342+P311

European Hazard Symbols

Harmful (Xn)

Risk Statements

22-42/43

GHS Signal Word

Danger

German water hazard class

Physical Property

Mass Shift

M+2

Melting Point

191-192 °C(lit.)

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Sigma Aldrich

608491

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.

No Data Available

Click here to submit data

Commercial Catalog

Academic Data

IUPAC Traditional name

2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-(¹⁵N)carboxamide

IUPAC name

2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-(¹⁵N)carboxamide

Synonyms

卡马西平-羧酰胺-13C,15NCarbamazepine-(carboxamide-13C,15N)

MDL Number

PubChem CID

PubChem SID

CAS Number

608491

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.

No Data Available

Click here to submit data

Product Information

Empirical Formula (Hill Notation)

13CC14H1215NNO

Mol. Weight

mol wt 238.23 by atom % calculation

Isotopic Purity

98 atom % 15N

99 atom % 13C

Safety Information

GHS Hazard statements

H302-H317-H334

Safety Statements

22-36/37/39

MSDS Link

Download link

GHS Pictograms

Respiratory sensitization, category 1

Germ cell mutagenicity, categories 1A,1B,2

Carcinogenicity, categories 1A,1B,2

Reproductive toxicity, categories 1A,1B,2

Specific Target Organ Toxicity – Single exposure, categories 1,2

Specific Target Organ Toxicity – Repeated exposure, categories 1,2

Aspiration Hazard, category 1

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 Precautionary statements

P261-P280-P342+P311

European Hazard Symbols

Harmful (Xn)

Risk Statements

22-42/43

GHS Signal Word

Danger

German water hazard class

Physical Property

Mass Shift

M+2

Melting Point

191-192 °C(lit.)

Molecule

ID:135161