6-Aminonicotinic acid
- Iupac Name：6-aminopyridine-3-carboxylic acid
- CAS No.: 3167-49-5
- Molecular Weight：138.12404
- Modify Date.: 2022-11-29 10:54
- Introduction:
Light yellow Cryst
6-aminonicotinic acid is an aminonicotinic acid in which the amino group is situated at position 6 of the pyridine ring. It has a role as a metabolite. It is an aromatic amine, an aminopyridine and an aminonicotinic acid. It derives from a nicotinic acid.
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1. Names and Identifiers
- 1.1 Name
- 6-Aminonicotinic acid
- 1.2 Synonyms
2-Amino-5-carboxypyridine 2-AMINO-5-PYRIDINECARBOXYLIC ACID 2-AMINOPYRIDINE-5-CARBOXYLIC ACID 3-Pyridinecarboxylic acid, 6-amino- 6-Amino-3-pyridinecarboxylic acid 6-amino-3-pyridinecarboxylicaci 6-AMINOPYRIDINE-3-CARBOXYLIC ACID Nicotinic acid, 6-amino- NSC 229361 RARECHEM AL BO 1167 TIMTEC-BB SBB004186
- 1.3 CAS No.
- 3167-49-5
- 1.4 CID
- 18496
- 1.5 EINECS(EC#)
- 221-630-4
- 1.6 Molecular Formula
- C6H6N2O2 (isomer)
- 1.7 Inchi
- InChI=1S/C6H6N2O2/c7-5-2-1-4(3-8-5)6(9)10/h1-3H,(H2,7,8)(H,9,10)
- 1.8 InChkey
- ZCIFWRHIEBXBOY-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- C1=CC(=NC=C1C(=O)O)N
- 1.10 Isomers Smiles
- C1=CC(=NC=C1C(=O)O)N
2. Properties
- 2.1 Density
- 1.417
- 2.1 Melting point
- 300℃
- 2.1 Boiling point
- 373.6 °C at 760 mmHg
- 2.1 Refractive index
- 1.649
- 2.1 Flash Point
- 373.6 °C at 760 mmHg
- 2.1 Precise Quality
- 138.04300
- 2.1 PSA
- 76.21000
- 2.1 logP
- 0.94320
- 2.1 Solubility
- ca 1.0 g/L (20 ºC)
- 2.2 Appearance
- White to beige Powder
- 2.3 Storage
- Ambient temperatures.
- 2.4 Chemical Properties
- Light yellow Cryst
- 2.5 Color/Form
- Powder
- 2.6 pKa
- 2.86±0.10(Predicted)
- 2.7 Water Solubility
- H2O: ca 1.0 g/L (20 oC)
- 2.8 Stability
- Stable under normal temperatures and pressures.
- 2.9 StorageTemp
- Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
3. Use and Manufacturing
- 3.1 Definition
- ChEBI: An aminonicotinic acid in which the amino group is situated at position 6 of the pyridine ring.
- 3.2 Purification Methods
- Crystallise the acid from aqueous acetic acid. Dry it in vacuo at 70o. [Beilstein 22 III/IV 6726.] 6-Aminonicotinic acid Preparation Products And Raw materials Preparation Products
- 3.3 Usage
- Antiproliferative
4. Safety and Handling
- 4.1 Hazard Codes
- Xi; T
- 4.1 Risk Statements
- R36/37/38
- 4.1 Safety Statements
- S22;S24/25
- 4.1 Hazard Class
- IRRITANT
- 4.1 Hazard Declaration
- H315
- 4.1 RIDADR
- 25kgs
- 4.1 Caution Statement
- P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
- 4.1 WGK Germany
- 3
5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Not classified.
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |  |
| Signal word | Warning |
| Hazard statement(s) | H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation |
| Precautionary statement(s) | |
| Prevention | none |
| Response | none |
| Storage | none |
| Disposal | none |
2.3 Other hazards which do not result in classification
none
7. Other Information
- 7.0 Mesh Entry Terms
- 6-aminonicotinic acid
- 7.1 Manufacturing Info
- 3-Pyridinecarboxylic acid, 6-amino-: INACTIVE
8. Computational chemical data
- Molecular Weight: 138.12404g/mol
- Molecular Formula: C6H6N2O2
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 138.042927438
- Monoisotopic Mass: 138.042927438
- Complexity: 138
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Topological Polar Surface Area: 76.2
- Heavy Atom Count: 10
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADcYBjMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAQCAAADADBmgQ9uJJIEgCoAjL3bACCgCk1AiAI2CE4bNiIJvrAlZGEcYhm0API2eaYEQIMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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