5-メチルピリジン-2-カルボン酸

5-Methylpicolinic acid

HCID 199575CAS 4434-13-3

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1ccc(C(=O)O)nc1
InChIKey: HWMYXZFRJDEBKC-UHFFFAOYSA-N
分子式: C7H7NO2
平均分子量: 137.14 g/mol
単同位体質量: 137.04767847

名称と識別子

優先名称: 5-Methylpicolinic acid
IUPAC: 5-methylpyridine-2-carboxylic acid
現地名: 5-メチルピリジン-2-カルボン酸
英語名: 5-Methylpicolinic acid
分子式: C7H7NO2
分子量: 137.14

名称と別名

5-Methylpicolinic acid5-Methylpyridine-2-carboxylic acidRefChem:537305692-330-24434-13-3MFCD017043582-Pyridinecarboxylic acid, 5-methyl-Picolinic acid, 5-methyl-5-Methyl-2-pyridinecarboxylic acid5-methylpicolic acid5-methyl picolinic acidBRN 0112043

名称をさらに表示

5-メチルピリジン-2-カルボン酸5-メチルピコリン酸5-メチルピコリン酸 HYDRATE5-methyl-picolinicaci5-Methylpicolinic acid ,97%2-Carboxy-5-Methyl pyridine5-methyl-2-pyridinecarboxylicaci5-methylpyridine-2-carboxylicaci5-methyl-2-pyridinecarboxylicacid2-Carboxylic acid-5-methylpyridine

5-methyl-pyridine-2-carboxylic acidSCHEMBL826205-22-02-00333 (Beilstein Handbook Reference)SCHEMBL129542SCHEMBL14632370SCHEMBL29954297DTXSID50196144HWMYXZFRJDEBKC-UHFFFAOYSA-N

データベース識別子

CAS: 4434-13-3
PubChem CID: 199575
DTXSID: DTXSID50196144
EC Number: 692-330-2
Nikkaji: J107.183A

物性

構造計算による物性

XLogP: 1.1
極性表面積: 50.2 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 136

物理化学的性質

融点: 164 · 164-166 °C
沸点: 317.1 · 317.1±22.0 °C(Predicted)
比重(密度): 1.23 · 1.230±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
外見: solid
酸解離定数(Pka): 1.11 · 1.11±0.50(Predicted)
色: Off-white
InChI: 1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)
InChIKey: HWMYXZFRJDEBKC-UHFFFAOYSA-N
SMILES: Cc1ccc(nc1)C(O)=O

化学的性質

化学的特性Light yellow crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (25%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 4 reports by companies from 4 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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (75%)；Acute Tox. 4 (50%)；Skin Irrit. 2 (50%)；Eye Dam. 1 (25%)；Eye Irrit. 2 (50%)；Acute Tox. 4 (50%)；STOT SE 3 (50%)