5-시아노인돌-3-카르복스알데히드

3-Formyl-1H-indole-5-carbonitrile

HCID 28504CAS 17380-18-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: N#Cc1ccc2[nH]cc(C=O)c2c1
InChIKey: NVBCFOQYDFKXJJ-UHFFFAOYSA-N
분자식: C10H6N2O
평균 분자량: 170.17 g/mol
단동위원소 질량: 170.04801281

이름 및 식별자

우선 이름: 3-Formyl-1H-indole-5-carbonitrile
IUPAC: 3-formyl-1H-indole-5-carbonitrile
현지명: 5-시아노인돌-3-카르복스알데히드
영어명: 5-CYANOINDOLE-3-CARBOXALDEHYDE
분자식: C10H6N2O
분자량: 170.17

이름 및 동의어

3-formyl-1H-indole-5-carbonitrileRefChem:502035626-842-417380-18-65-Cyanoindole-3-carboxyaldehyde5-Cyanoindole-3-carboxaldehyde1H-Indole-5-carbonitrile, 3-formyl-3-Formylindole-5-carbonitrile5-Cyano-3-formyl indoleMFCD01719101INDOLE-5-CARBONITRILE, 3-FORMYL-3-Formyl-5-cyano-1H-indole

이름 더 보기

5-시아노인돌-3-카르복스알데히드3-Formyl-1H<RARECHEM AH BS 00945-CYANOINDOLE-3-ALDEHYDE3-formyl-indole-5-carbonitril

SCHEMBL2535253DTXSID001696615-Cyano-1H-indole-3-carboxaldehydeAKOS005259085CS-W019424SB15258NCGC00337484-01SY056966

데이터베이스 식별자

CAS: 17380-18-6
PubChem CID: 28504
DTXSID: DTXSID00169661
EC Number: 626-842-4
Nikkaji: J3.801.090E

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 56.7 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 255

물리화학적 성질

녹는점: 248 · 248-253 °C
끓는 점: 429.6 · 429.6±25.0 °C(Predicted)
밀도: 1.33 · 1.33±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: 고체
산도 계수 (pKa): 14.12 · 14.12±0.30(Predicted)
InChI: 1S/C10H6N2O/c11-4-7-1-2-10-9(3-7)8(6-13)5-12-10/h1-3,5-6,12H
InChIKey: NVBCFOQYDFKXJJ-UHFFFAOYSA-N
SMILES: O=Cc1c[nH]c2ccc(cc12)C#N

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

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

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 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 (100%)

안전 데이터

wgk: 3
HS 번호: 2933998090
risk_code: 20/21/22-36/37/38-43
hazard_code: Xi,Xn
safety_code: 26-36/37
위험 참고 사항: Irritant
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
스토리지 클래스: 13 - Non Combustible Solids

화학 및 산업

응용 분야 · 1건

용도• ;Reactant for synthesis of tryptophan dioxygenase inhibitors as potential anticancer immunomodulators1• ;Reactant for enantioselective preparation of antifungal agents2• ;Reactant for synthesis of indole- and 7-azaindole-1,3-dicarboxamide hydroxyethylamine inhibitors of BACE-13• ;Reactant for preparation of indolyl alkenes from microwave-enhanced Knoevenagel condensation as antibacterial agents4• ;Reactant for preparation of indolecarboxamide derivatives as antitumor agents5• ;Reactant for synthesis of a selective serotonin reuptake inhibitor6