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1005-24-9 molecular structure
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3-carbamoyl-1-methylpyridin-1-ium chloride

ChemBase ID: 130745
Molecular Formular: C7H9ClN2O
Molecular Mass: 172.61216
Monoisotopic Mass: 172.0403406
SMILES and InChIs

SMILES:
C[n+]1cccc(c1)C(=O)N.[Cl-]
Canonical SMILES:
C[n+]1cccc(c1)C(=O)N.[Cl-]
InChI:
InChI=1S/C7H8N2O.ClH/c1-9-4-2-3-6(5-9)7(8)10;/h2-5H,1H3,(H-,8,10);1H
InChIKey:
BWVDQVQUNNBTLK-UHFFFAOYSA-N

Cite this record

CBID:130745 http://www.chembase.cn/molecule-130745.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-carbamoyl-1-methylpyridin-1-ium chloride
IUPAC Traditional name
1-methylnicotinamide chloride
Synonyms
1-Methylnicotinamide chloride
N-甲基烟酸氯代酰胺
1-甲基烟酰胺氯化物
CAS Number
1005-24-9
MDL Number
MFCD00060042
PubChem SID
24896930
162225023
PubChem CID
70495

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
M4627 external link Add to cart Please log in.
Data Source Data ID
PubChem 70495 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.235695  H Acceptors
H Donor LogD (pH = 5.5) -4.3371544 
LogD (pH = 7.4) -4.337149  Log P -4.337155 
Molar Refractivity 39.1349 cm3 Polarizability 14.284826 Å3
Polar Surface Area 46.97 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
white crystalline 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
Grade
analytical standard, for drug analysis expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - M4627 external link
Biochem/physiol Actions
烟酸代谢的尿排泄产物

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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