イソキノリン-3-カルボン酸一水和物

3-Isoquinolinecarboxylic acid hydrate

HCID 2736704

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 203626-75-9
標準SMILES: O.O=C(O)c1cc2ccccc2cn1
InChIKey: IXFLTVWYYQIVRB-UHFFFAOYSA-N
分子式: C10H9NO3
平均分子量: 191.18 g/mol
単同位体質量: 191.05824315

名称と識別子

優先名称: 3-Isoquinolinecarboxylic acid hydrate
IUPAC: isoquinoline-3-carboxylic acid;hydrate
現地名: イソキノリン-3-カルボン酸一水和物
英語名: Isoquinoline-3-carboxylic acid
分子式: C10H7NO2
分子量: 173.17

名称と別名

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)

名称をさらに表示

イソキノリン-3-カルボン酸一水和物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

データベース識別子

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

物性

構造計算による物性

極性表面積: 51.2 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 14
形式電荷: 0
複雑度: 205

物理化学的性質

融点: 166 · 166-168 °C(lit.)
貯蔵温度: 2 · 2-8°C
外見: powder to crystal
色: 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

化学的性質

化学的特性Off-white solid

安全と法規制

GHS分類

GHS Classification · 6 件

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.