Methyl 2-aminopyridine-3-carboxylate

HCID 351633CAS 14667-47-1

기본 정보

표준 SMILES: COC(=O)c1cccnc1N
InChIKey: NZZDEODTCXHCRS-UHFFFAOYSA-N
분자식: C7H8N2O2
평균 분자량: 152.15 g/mol
단동위원소 질량: 152.0585775

이름 및 식별자

우선 이름: Methyl 2-aminopyridine-3-carboxylate
IUPAC: methyl 2-aminopyridine-3-carboxylate
영어명: Methyl 2-aminonicotinate
분자식: C7H8N2O2
분자량: 152.15

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 65.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 149

물리화학적 성질

녹는점: 82 · 82-86 °C
끓는 점: 251.3 · 251.3±20.0 °C(Predicted)
밀도: 1.238 · 1.238±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 4.71 · 4.71±0.36(Predicted)
색상: 흰색에서 거의 흰색
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

화학적 성질

Off white powder

안전 및 규제

안전 데이터

wgk: 2
HS 번호: 2933399990
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 22-26-36/37/39
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도Methyl 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.