CAS 74163-81-8 (-)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid (HCID 2733226)

基本情報

CAS: 74163-81-8
標準SMILES: O=C(O)[C@@H]1Cc2ccccc2CN1
InChIKey: BWKMGYQJPOAASG-VIFPVBQESA-N
分子式: C10H11NO2
平均分子量: 177.2 g/mol
単同位体質量: 177.07897859

名称と識別子

優先名称: (-)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid
IUPAC: (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
現地名: (S)-(-)-1,2,3,4-テトラヒドロイソキノリン-3-カルボン酸
英語名: L-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid
分子式: C10H11NO2
分子量: 177.2

名称と別名

74163-81-8(S)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acidL-Porretine(-)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid737G46U1NP1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid, (S)-RefChem:410574L-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acidH-TIC-OH(3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid(S)-1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acidQuinapril EP Impurity A

名称をさらに表示

(S)-(-)-1,2,3,4-テトラヒドロイソキノリン-3-カルボン酸(3S)-1,2,3,4-テトラヒドロイソキノリン-3-カルボン酸·塩酸塩(3S)-1,2,3,4-テトラヒドロ-3α-イソキノリンカルボン酸·塩酸塩(S)-(-)-1,2,3,4-テトラヒドロ-3-イソキノリンカルボン酸L-1,2,3,4-テトラヒドロイソキノリン-3-カルボン酸Tic-OH(S)-TICL-TIC HCLL-1,2,3,4-TetrahydroIcatibant Impurity 14Quinapril Bicyclic Acid(S)-1,2,3,4-Tetrahydro-3-isoquinoLQuinapril Hydrochloride Impurity A(3S)-1,2,3,4-Tetrahydroisoquinoline

MFCD00144533(S)-(-)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic AcidUNII-737G46U1NP3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, (3S)-(3s)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acidQ27266148Z7629266981,2,3,4-TETRAHYDROISOQUINOLINE-3-CARBOXYLIC ACID, (-)-

データベース識別子

CAS: 74163-81-8
PubChem CID: 2733226
DTXSID: DTXSID601351731
ChEMBL: CHEMBL447576
UNII: 737G46U1NP
EC Number: 616-058-0
Nikkaji: J239.652A

物性

構造計算による物性

XLogP: -1.3
極性表面積: 49.3 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 13
形式電荷: 0
複雑度: 205

物理化学的性質

融点: 300 °C · >300 °C(lit.)
比旋光度: -157.4 · -157.4 º (24 ºC)
沸点: 309.12 °C · 309.12°C (rough estimate)
比重(密度): 1.1607 · 1.1607 (rough estimate)
屈折率: -166 ° · -166 ° (C=1, 1mol/L NaOH)
貯蔵温度: 2 · Keep in dark place,Inert atmosphere,2-8°C
溶解性: soluble in Hot Water, Basic Water
酸解離定数(Pka): 2.21 · 2.21±0.20(Predicted)
外見: powder to crystal
色: White to Almost white
BRN: 4842199 · 4842199
主な用途: ペプチド合成
InChI: 1S/C10H11NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-4,9,11H,5-6H2,(H,12,13)/t9-/m0/s1
InChIKey: BWKMGYQJPOAASG-VIFPVBQESA-N
SMILES: OC(=O)[C@@H]1Cc2ccccc2CN1
CAS データベース: 74163 · 74163-81-8(CAS DataBase Reference)

化学的性質

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.3%): 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 5 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.