1H-인다졸-6-카르복실산

1H-indazole-6-carboxylic acid

HCID 16227938

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 704-91-6
표준 SMILES: O=C(O)c1ccc2cn[nH]c2c1
InChIKey: DNCVTVVLMRHJCJ-UHFFFAOYSA-N
분자식: C8H6N2O2
평균 분자량: 162.15 g/mol
단동위원소 질량: 162.04292743

이름 및 식별자

우선 이름: 1H-indazole-6-carboxylic acid
IUPAC: 1H-indazole-6-carboxylic acid
현지명: 1H-인다졸-6-카르복실산
영어명: 1H-indazole-6-carboxylic acid
분자식: C8H6N2O2
분자량: 162.15

이름 및 동의어

1H-Indazole-6-carboxylic acid704-91-6DTXSID30585471RefChem:238414DTXCID80536236676-984-61H-indazole-6-carboxylicacidMFCD06804571INDAZOLE-6-CARBOXYLIC ACID6-carboxyindazole2H-indazole-6-carboxylic acid6-indazolecarboxylic acid

이름 더 보기

1H-인다졸-6-카르복실산6-Carboxy-1H-indazole1H-Indazole-6-carboylic acid1H-Indazol-6-carboxylic acid1-H-indazole-6-carboxyle acid6-(1H)INDAZOLE CARBOXYLIC ACID1H-Indazole-6-carboxylic acid 97%1H-Indazole-6-carboxylic acid, 97%+

CHEMBL4867341SCHEMBL260992SCHEMBL25401469SCHEMBL29365815DNCVTVVLMRHJCJ-UHFFFAOYSA-NBDBM505781001H-Indazole-6-carboxylic acid, 97%AKOS000118108

데이터베이스 식별자

CAS: 704-91-6
PubChem CID: 16227938
DTXSID: DTXSID30585471
ChEMBL: CHEMBL4867341
EC Number: 676-984-6
Nikkaji: J3.352.558C

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 66 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 195

물리화학적 성질

녹는점: 302 · 302-307 °C
끓는 점: 443.7 · 443.7±18.0 °C(Predicted)
밀도: 1.506 · 1.506±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 4.01 · 4.01±0.30(Predicted)
물리적 상태: 결정성 분말
색상: 흰색에서 밝은 갈색까지
InChI: InChI=1S/C8H6N2O2/c11-8(12)5-1-2-6-4-9-10-7(6)3-5/h1-4H,(H,9,10)(H,11,12)
InChIKey: DNCVTVVLMRHJCJ-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC(C(O)=O)=C2)C=N1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (16.7%): 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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (16.7%)

안전 데이터

wgk: 3
HS 번호: 29339980
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도1H-Indazole-6-carboxylic Acid is used as a reagent to synthesize azabicyclic aryl amides, which act as α7 nicotinic acetylcholine receptor agonists.

제조 방법 · 1건

Synthesis of 1H-indazole-6-carboxylic acid, H2L3: MeL3Ac (1.0 g; 4.6 mmol) was dissolved in 40 mL THF, and this solution was added to a 40 mL aqueous solution of lithium hydroxide (5.0 g; 210 mmol). The resulting suspension was heated at reflux with vigorous stirring overnight, after which time the solution was concentrated under vacuum to remove the organic phase. The resulting solution was filtered, adjusted to pH 3 with conc. HCl, to precipitate the product as a pale brown solid, which was filtered, washed with water and dried under vacuum. Yield 315 mg, 43%. mp 292–296 °C (decomp); δH (500 MHz, d6-DMSO): 7.67 (dd, 1H, J = 8.3, 1.0 Hz, H4 ), 7.85 (dd, 1H, J = 8.3, 0.8 Hz, H3 ), 8.15 (s, 1H, H6 ), 8.18 (d, 1H, J = 0.8 Hz, H2 ), 13.24 (br s, 2H, H1 & H5 ); δC (125 MHz, CD3OD): 114.1, 122.0, 122.6, 127.1, 130.6, 135.2, 141.4, 170.4; HRMS-ESI m/z: found: 163.0503; C8H7N2O2 requires: 163.0502 [M + H+ ]; ˉνmax/cm1 (KBr): 3258 br, 2864 br, 2582 br, 1679 s, 1579 m, 1518 m, 1425 m, 1230 s, 1087 m, 954 s, 857 m, 762 m, 693 m.