Methyl 4-aminopyridine-3-carboxylate

HCID 592353CAS 16135-36-7

기본 정보

표준 SMILES: COC(=O)c1cnccc1N
InChIKey: OCARFFAPQGYGBP-UHFFFAOYSA-N
분자식: C7H8N2O2
평균 분자량: 152.15 g/mol
단동위원소 질량: 152.0585775

이름 및 식별자

우선 이름: Methyl 4-aminopyridine-3-carboxylate
IUPAC: methyl 4-aminopyridine-3-carboxylate
영어명: Methyl 4-aminopyridine-3-carboxylate
분자식: C7H8N2O2
분자량: 152.15

이름 및 동의어

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

이름 더 보기

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

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 0.6
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: 172 · 172-174℃
끓는 점: 288.7 · 288.7±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): 7.04 · 7.04±0.12(Predicted)
색상: 흰색에서 거의 흰색
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

화학적 성질

Off-white solid

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (12.5%)

안전 데이터

ridadr: UN2811
HS 번호: 29333990
risk_code: 36/37/38
safety_code: 26-37
Hazard Classifications: Acute Tox. 3 Oral
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects