Methyl 2-aminopyridine-3-carboxylate

HCID 351633

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 14667-47-1
Standard SMILES: COC(=O)c1cccnc1N
InChIKey: NZZDEODTCXHCRS-UHFFFAOYSA-N
Molecular formula: C7H8N2O2
Average molar mass: 152.15 g/mol
Monoisotopic mass: 152.0585775

Names & identifiers

Preferred name: Methyl 2-aminopyridine-3-carboxylate
IUPAC: methyl 2-aminopyridine-3-carboxylate
English name: Methyl 2-aminonicotinate
Molecular formula: C7H8N2O2
Molecular weight: 152.15

Names & synonyms

methyl 2-aminopyridine-3-carboxylateRefChem:814116681-092-5Methyl 2-aminonicotinate14667-47-12-Amino-nicotinic acid methyl ester3-Pyridinecarboxylic acid, 2-amino-, methyl esterMFCD001288722-Aminonicotinic Acid Methyl Estermethyl 2-amino-nicotinateMETHYL2-AMINONICOTINATEAminonicotinsauremethylester

Show more names

RARECHEM AL BF 1234Methyl 2-aminonicotiMethyl 2-aminonicotite2- aMinoMethyl nicotinateMethyl2-Aminonicotinate>Methyl2-aminonicotinate,97%Methyl 2-aMinonicotinate, >95%Methyl 2-aminopyridin-3-carboxylate

SCHEMBL167456orb2940006SCHEMBL11549565SCHEMBL29042013SCHEMBL294128762-aminonicotinic acid methylesterNZZDEODTCXHCRS-UHFFFAOYSA-DTXSID70325994

Database identifiers

CAS: 14667-47-1
PubChem CID: 351633
DTXSID: DTXSID70325994
EC Number: 681-092-5
Nikkaji: J81.795C

Properties

Computed structural properties

XLogP: 1.9
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: 82 · 82-86 °C
Boiling point: 251.3 · 251.3±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: 4.71 · 4.71±0.36(Predicted)
color: White to Almost white
InChI: InChI=1S/C7H8N2O2/c1-11-7(10)5-3-2-4-9-6(5)8/h2-4H,1H3,(H2,8,9)
InChIKey: NZZDEODTCXHCRS-UHFFFAOYSA-N
SMILES: C1(N)=NC=CC=C1C(OC)=O
CAS DataBase Reference: 14667 · 14667-47-1(CAS DataBase Reference)
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-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 22 · 22-26-36/37/39
WGK Germany: 2 · 2
HazardClass: IRRITANT
HS Code: 2933399990 · 2933399990
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety data

wgk: 2
hs_code: 2933399990
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 22-26-36/37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 1 item

UsesMethyl 2-Aminonicotinate is used to prepare 2-{4-[(3S)-Piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide (MK-4827)as a novel oral poly(ADP-ribose)polymerase (PARP) inhibitor efficacious in BRCA-1 and -2 mutant tumors. It is also used to synthesize quinazolinone/quinazoline thione derivatives as phosphodiesterase 7 inhibitors.