2-[(1,3-디메틸-1H-피라졸-5-일)아미노]벤조산

N-(1,3-Dimethyl-5-pyrazolyl)anthranilic acid

HCID 615796CAS 34798-68-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1cc(Nc2ccccc2C(=O)O)n(C)n1
InChIKey: YCWUYQQRIHWNLH-UHFFFAOYSA-N
분자식: C12H13N3O2
평균 분자량: 231.25 g/mol
단동위원소 질량: 231.10077666

이름 및 식별자

우선 이름: N-(1,3-Dimethyl-5-pyrazolyl)anthranilic acid
IUPAC: 2-[(2,5-dimethylpyrazol-3-yl)amino]benzoic acid
현지명: 2-[(1,3-디메틸-1H-피라졸-5-일)아미노]벤조산
영어명: 2-[(1,3-dimethyl-1H-pyrazol-5-yl)amino]Benzoic acid
분자식: C12H13N3O2
분자량: 231.25

이름 및 동의어

N-(1,3-DIMETHYL-5-PYRAZOLYL)ANTHRANILIC ACIDRefChem:823378667-451-934798-68-02-((1,3-Dimethyl-1H-pyrazol-5-yl)amino)benzoic acid2-[(2,5-dimethylpyrazol-3-yl)amino]benzoic acid2-[(1,3-Dimethyl-1H-pyrazol-5-yl)amino]benzoic acidN-[1,3-Dimethylpyrazo-5-yl]anthranilic acidOprea1_1690872-(1,3-dimethyl-1H-pyrazol-5-ylamino)benzoic acidSCHEMBL5253749DTXSID80346857

이름 더 보기

2-[(1,3-디메틸-1H-피라졸-5-일)아미노]벤조산Benzoic acid, 2-[(1,3-dimethyl-1H-pyrazol-5-yl)amino]-

AKOS024323984BP-12007DA-06571N-(1,3-dimethyl-5-pyrazolyl)anthanilic acidN-(1,3-dimethyl-pyrazol-5-yl)anthranilic acidN-(1,3-dimethyl-pyrazol-5-yl) anthranilic acidN-(1,3-Dimethylpyrazol-5-yl)-anthranilic acid2-((1,3-Dimethyl-1H-pyrazol-5-yl)amino)benzoicacid

데이터베이스 식별자

CAS: 34798-68-0
PubChem CID: 615796
DTXSID: DTXSID80346857
EC Number: 667-451-9

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 67.2 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 17
형식 전하: 0
복잡도: 285

물리화학적 성질

끓는 점: 418.6 · 418.6±35.0 °C(Predicted)
밀도: 1.27 · 1.27±0.1 g/cm3(Predicted)
산도 계수 (pKa): 3.57 · 3.57±0.36(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.