CAS 41110-28-5 3-Methylpyrazine-2-carboxylic acid (HCID 13153468)

기본 정보

CAS: 41110-28-5
표준 SMILES: Cc1nccnc1C(=O)O
InChIKey: DEDJQZNLAXYJBT-UHFFFAOYSA-N
분자식: C6H6N2O2
평균 분자량: 138.12 g/mol
단동위원소 질량: 138.04292743

이름 및 식별자

우선 이름: 3-Methylpyrazine-2-carboxylic acid
IUPAC: 3-methylpyrazine-2-carboxylic acid
현지명: 3-메틸피라진-2-카르복실산
영어명: 3-Methylpyrazine-2-carboxylic acid
분자식: C6H6N2O2
분자량: 138.12

이름 및 동의어

3-Methylpyrazine-2-carboxylic Acid41110-28-5DTXSID20522537RefChem:281201DTXCID70473343688-405-43-methyl-pyrazine-2-carboxylic acidMFCD087057653-Methylpyrazine-2-carboxylicacidSCHEMBL2874503-METHYL-2-PYRAZINECARBOXYLIC ACID3-Methyl-2-Pyrazinecarboxylicacid

이름 더 보기

3-메틸피라진-2-카르복실산3-Methylpyrazinoic acid2-Methyl-3-carboxylpyrazin3-Methylpyrazine-2-carbox...2-Methylpyrazine-3-carboxylic acid2-Pyrazinecarboxylic acid, 3-methyl-3-Methylpyrazine-2-carboxylic acid ,97%2-Carboxy-3-methylpyrazine, 2-Carboxy-3-methyl-1,4-diazine

Pyrazinecarboxylic acid, 3-methyl-3-METHYLPYRAZINECARBOXYLIC ACIDmethyl-pyrazine carboxylic acidSCHEMBL2441481CHEMBL5175642SCHEMBL29526925DEDJQZNLAXYJBT-UHFFFAOYSA-NCS-D1600

데이터베이스 식별자

CAS: 41110-28-5
PubChem CID: 13153468
DTXSID: DTXSID20522537
ChEMBL: CHEMBL5175642
EC Number: 688-405-4
Nikkaji: J1.702.955J

물성

구조 계산 물성

XLogP: 0
극성 표면적: 63.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 138

물리화학적 성질

녹는점: 177 ℃ · 177℃ (DEC.)
끓는 점: 299.3 · 299.3±35.0 °C(Predicted)
밀도: 1.319 · 1.319
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 3.11 · 3.11±0.10(Predicted)
InChI: InChI=1S/C6H6N2O2/c1-4-5(6(9)10)8-3-2-7-4/h2-3H,1H3,(H,9,10)
InChIKey: DEDJQZNLAXYJBT-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=NC=CN=C1C

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.