Basic information
- Standard SMILES
O=C(O)c1cncc(C(=O)O)c1- InChIKey
MPFLRYZEEAQMLQ-UHFFFAOYSA-N- Molecular formula
- C7H5NO4
- Average molar mass
- 167.12 g/mol
- Monoisotopic mass
- 167.02185764
Overview
Dinicotinic acid is a pyridinedicarboxylic acid. It is a conjugate acid of a dinicotinate(1-).
Names & identifiers
- Preferred name
- 3,5-Pyridinedicarboxylic acid
- IUPAC
- pyridine-3,5-dicarboxylic acid
- English name
- 3,5-Pyridinedicarboxylic acid
- Molecular formula
- C7H5NO4
- Molecular weight
- 167.12
Names & synonyms
Pyridine-3,5-dicarboxylic acid3,5-Pyridinedicarboxylic acid499-81-0DINICOTINIC ACID5-Carboxynicotinic acidN5NMH4PZ3DNSC-6497CHEBI:46875DTXSID10198149RefChem:870740DTXCID90120640207-893-8
Show more names
3,5-PyridinedicarboxylateNSC 6497AKOS 220-60inicotinicaci3, 5-pyridinic acidNicardipine USP RC D3,5-Pyridinedicarbox3,5-PyridinedicarboxyL
MFCD00006393NSC6497EINECS 207-893-8Pyridine-3,5-dicarboxylicacid3,5-Pyridinedicarboxylic acid, 98%CCG-37624NCGC00013071STK301573
Database identifiers
- CAS
499-81-0- PubChem CID
- 10366
- DTXSID
DTXSID10198149- ChEMBL
CHEMBL446761- ChEBI
CHEBI:46875- UNII
- N5NMH4PZ3D
- EC Number
- 207-893-8
- Nikkaji
- J6.183B
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 87.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 184
Physicochemical properties
- Melting point
- 300 °C · >300 °C (lit.)
- Boiling point
- 295.67 °C · 295.67°C (rough estimate)
- Density
- 1.5216 · 1.5216 (rough estimate)
- refractive index
- 1.628 · 1.6280 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 1 g/l · 1.0g/l
- pka
- 2.8 · 2.8(at 25℃)
- form
- Powder
- color
- White to almost white
- Water Solubility
- insoluble
- BRN
- 131640 · 131640
- InChI
- InChI=1S/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)
- InChIKey
- MPFLRYZEEAQMLQ-UHFFFAOYSA-N
- SMILES
- C1=NC=C(C(O)=O)C=C1C(O)=O
- CAS DataBase Reference
- 499 · 499-81-0(CAS DataBase Reference)
- FDA UNII
- 5 NMH4PZ3D · N5NMH4PZ3D
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38-20/21/22
- Safety Statements
- 26 · 26-36-24/25-36/37/39
- RIDADR
- 2811 · 2811
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29333999 · 29333999
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/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 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationPyridine-3,5-dicarboxylic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- 2811
- hs_code
- 29333999
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-24/25-36/37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses3,5-Pyridinedicarboxylic Acid is a competitive inhibitor of butyrobetaine hydroxylase. It is also used as organic synthesis and pharmaceutical intermediates.
Upstream & downstream products
Downstream products
Suppliers50 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Syntechem Co.,Ltd[email protected]
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安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
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嘉兴市艾森化工有限公司0573-85285100 18627885956 · [email protected]
Pure Chemistry Scientific Inc.001-857-928-2050 or 1-888-588-9418 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
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河南多贝化工有限公司0370-2785118 17550508557 · [email protected]
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TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
越林试剂021-62960152 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
北京环宇世纪化学科技有限公司hysj_bj.com
上海湄水化工科技有限公司021-60549325 18616193163
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上海笛柏生物科技有限公司400-008-9730,021-54359730 400-008-9730 · [email protected]
日照力德士化工有限公司010-51268198 · [email protected]
Additional notes
DefinitionChEBI: Dinicotinic acid is a pyridinedicarboxylic acid. It is a conjugate acid of a dinicotinate(1-).
Related reactions
20 records
Linked notes
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