3-Isoquinolinecarboxylic acid hydrate

HCID 2736704

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 203626-75-9
표준 SMILES: O.O=C(O)c1cc2ccccc2cn1
InChIKey: IXFLTVWYYQIVRB-UHFFFAOYSA-N
분자식: C10H9NO3
평균 분자량: 191.18 g/mol
단동위원소 질량: 191.05824315

이름 및 식별자

우선 이름: 3-Isoquinolinecarboxylic acid hydrate
IUPAC: isoquinoline-3-carboxylic acid;hydrate
영어명: Isoquinoline-3-carboxylic acid
분자식: C10H7NO2
분자량: 173.17

이름 및 동의어

3-Isoquinolinecarboxylic acid hydrateIsoquinoline-3-carboxylic acid monohydrateRefChem:502872622-004-7678-560-6Isoquinoline-3-carboxylic Acid Hydrate203626-75-9MFCD00167216isoquinoline-3-carboxylic acid;hydrate3-Isoquinolinecarboxylic acid, hydrate3-Isoquinolinecarboxylic acid, hydrate (1:1)Isoquinoline-3-carboxylic acid hydrate(1:x)

이름 더 보기

AKOS BB-8838CAS:203626-75-9RARECHEM AL BO 13203-Isoquinolinecarboxylic acid1-hydroxyisoquinoline-3-carboxylic acidIsoquinoline-3-carboxylic acid hydrate 97%Isoquinoline-3-carboxylicAcidMonohydrate>Isoquinoline-3-carboxylic acid hydrate ,99%3-ISOQUINOLINECARBOXYLIC ACID HYDRATE, 9 9%Isoquinoline-3-carboxylicacidmonohydrate97%

SCHEMBL12013203-IsoquinolinecarboxylicAcidHydrateisoquinoline 3-carboxylic acid hydrate3-Isoquinolinecarboxylic acid hydrate, 99%F2191-00153-Isoquinolinecarboxylic acid hydrate (1:1)A814490orb3031588

데이터베이스 식별자

CAS: 203626-75-9、207399-25-5
PubChem CID: 2736704
DTXSID: DTXSID60371541
EC Number: 622-004-7、678-560-6

물성

구조 계산 물성

극성 표면적: 51.2 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 14
형식 전하: 0
복잡도: 205

물리화학적 성질

녹는점: 166 · 166-168 °C(lit.)
저장 조건: 2 · 2-8°C
물리적 상태: powder to crystal
색상: White to Light yellow to Light orange
InChI: InChI=1S/C10H7NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-6H,(H,12,13)
InChIKey: KVMMIDQDXZOPAB-UHFFFAOYSA-N
SMILES: C12C=CC=CC1=CN=C(C(=O)O)C=2

화학적 성질

Off-white solid

안전 및 규제

GHS 분류

GHS Classification · 6건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.