Methyl 4-aminopyridine-3-carboxylate

HCID 592353CAS 16135-36-7

Substructure search Find similar structures

Basic information

Standard SMILES: COC(=O)c1cnccc1N
InChIKey: OCARFFAPQGYGBP-UHFFFAOYSA-N
Molecular formula: C7H8N2O2
Average molar mass: 152.15 g/mol
Monoisotopic mass: 152.0585775

Names & identifiers

Preferred name: Methyl 4-aminopyridine-3-carboxylate
IUPAC: methyl 4-aminopyridine-3-carboxylate
English name: Methyl 4-aminopyridine-3-carboxylate
Molecular formula: C7H8N2O2
Molecular weight: 152.15

Names & synonyms

methyl 4-aminopyridine-3-carboxylateRefChem:816199672-071-1Methyl 4-aminonicotinate16135-36-74-Aminonicotinic acid methyl ester3-Pyridinecarboxylic acid, 4-amino-, methyl ester4-amino-nicotinic acid methyl ester4-Aminopyridine-3-carboxylic acid methyl esterMFCD00955996Nicotinic acid, 4-amino-, methyl estermethyl-4-aminonicotinate

Show more names

4-AminonicotinateRARECHEM AL BF 13864-Amino Methyl nicotinateMethyl4-Aminonicotinate>Methyl4-aminonicotinate,98%Methyl 4-aminonicotinate 98%

DTXSID00343803CS-W001891FS-1350EN300-183104Z12016207054-AminonicotinicacidmethylesterA3572METHYL4-AMINONICOTINATE

Database identifiers

CAS: 16135-36-7
PubChem CID: 592353
DTXSID: DTXSID00343803
EC Number: 672-071-1
Nikkaji: J82.484D

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 65.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 149

Physicochemical properties

Melting point: 172 · 172-174℃
Boiling point: 288.7 · 288.7±20.0 °C(Predicted)
Density: 1.238 · 1.238±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 7.04 · 7.04±0.12(Predicted)
color: White to Almost white
InChI: 1S/C7H8N2O2/c1-11-7(10)5-4-9-3-2-6(5)8/h2-4H,1H3,(H2,8,9)
InChIKey: OCARFFAPQGYGBP-UHFFFAOYSA-N
SMILES: Nc1c(cncc1)C(=O)OC
CAS DataBase Reference: 16135 · 16135-36-7(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37
RIDADR: 2811 · UN2811
HS Code: 29333990 · 29333990
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 Oral · Acute Tox. 3 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (12.5%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (12.5%)

Safety data

ridadr: UN2811
hs_code: 29333990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-37
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H315-H319-H335
Hazard Classifications: Acute Tox. 3 Oral
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a