Basic information
- CAS
3719-45-7- Standard SMILES
Cn1cc(C(=O)O)ccc1=O- InChIKey
RGZCKPXTNJAWMR-UHFFFAOYSA-N- Molecular formula
- C7H7NO3
- Average molar mass
- 153.14 g/mol
- Monoisotopic mass
- 153.04259309
Names & identifiers
- Preferred name
- N(1)-methyl-2-pyridone-5-carboxylic acid
- IUPAC
- 1-methyl-6-oxopyridine-3-carboxylic acid
- English name
- 1-Methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid
- Molecular formula
- C7H7NO3
- Molecular weight
- 153.14
Names & synonyms
3719-45-7NMPCAN(1)-Methyl-2-pyridone-5-carboxylic acidDTXSID80190675RefChem:160622DTXCID201131661-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acidNUDIFLORIC ACID1-methyl-6-oxopyridine-3-carboxylic acidMFCD000310021-Methyl-6-oxo-1,6-dihydro-pyridine-3-carboxylic acid1,2-DIHYDRO-1-METHYL-2-OXOPYRIDINE-5-CARBOXYLIC ACID
Show more names
1,2-dihydro-1-Methyl-2-ox...6-keto-1-methyl-nicotinic acid1-Methyl-6-pyridone-3-carboxylic acid1-Methylpyridin-2-one-5-carboxylic Acid1-methyl-6-oxo-3-pyridinecarboxylic acid1-methyl-6-oxo-pyridine-3-carboxylic acid
3-Pyridinecarboxylic acid, 1,6-dihydro-1-methyl-6-oxo-1-methyl-6-oxohydropyridine-3-carboxylic acid1,6-DIHYDRO-1-METHYL-6-OXO-3-PYRIDINECARBOXYLIC ACID1,6-Dihydro-1-methyl-6-oxo-3-pyridinecarboxylic Acid; Methyl-6-oxo-1,6-dihydropyridine-3-carboxylic Acid; 1-Methyl-6-pyridone-3-carboxylic Acid; 1-Methylpyridin-2-one-5-carboxylic AcidSCHEMBL4801371-Methyl-6-oxo-1,6-dihydropyridine-3-carboxylicacidorb1220593orb1300291
Database identifiers
- CAS
3719-45-7- PubChem CID
- 592704
- DTXSID
DTXSID80190675- EC Number
- 621-791-4
- Nikkaji
- J2.822.152E
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 57.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 265
Physicochemical properties
- Melting point
- 240 · 240-245°C
- Boiling point
- 329.6 · 329.6±35.0 °C(Predicted)
- Density
- 1.381 · 1.381±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- Dichloromethane, Methanol
- form
- Solid
- pka
- 3.85 · 3.85±0.50(Predicted)
- color
- White
- InChI
- InChI=1S/C7H7NO3/c1-8-4-5(7(10)11)2-3-6(8)9/h2-4H,1H3,(H,10,11)
- InChIKey
- RGZCKPXTNJAWMR-UHFFFAOYSA-N
- SMILES
- C1N(C)C(=O)C=CC=1C(O)=O
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)
Safety data
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
Chemistry & industry
Applications
UsesA metabolite of Tryptophan-niacin.
Upstream & downstream products
Downstream products
Suppliers100 total
阜新奥瑞凯精细化工有限公司0418-5113999 18740177324 · [email protected]
銘瑞集團有限公司17318633522 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海衡新化工科技有限公司13917104483; 13917104483 · [email protected]
成都彼样生物科技有限公司18108052721 · [email protected]
苏州启航生物科技有限公司18151111370 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.
Related reactions
19 records
Compound notes
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