2-Methyl-5-hydroxypyridine (HCID 14275)

名称と識別子

優先名称: 2-Methyl-5-hydroxypyridine
IUPAC: 6-methylpyridin-3-ol
現地名: 5-ヒドロキシ-2-メチルピリジン
英語名: 3-Hydroxy-6-methylpyridine
分子式: C6H7NO
分子量: 109.13

名称と別名

5-Hydroxy-2-methylpyridine1121-78-46-Methylpyridin-3-ol2-Methyl-5-hydroxypyridine3-HYDROXY-6-METHYLPYRIDINE6-Methyl-3-pyridinol3-Pyridinol, 6-methyl-6-Methyl-3-hydroxypyridine5-Hydroxy-2-picoline2-methyl-5-pyridinolDTXSID4051580UKE16JP1JR

名称をさらに表示

5-ヒドロキシ-2-メチルピリジン6-メチル-3-ピリジンオール2-メチル-5-ヒドロキシピリジン2-メチルピリジン-5-オール6-メチルピリジン-3-オール3-ヒドロキシ-6-メチルピリジン6-メチル-3-ピリジノール5‐ヒドロキシ‐2‐メチルピリジン6-methyl-3-pyridinoTIMTEC-BB SBB0043492-Methylpyridin-5-ol6-Methyl-3-pyridineol3-HYDOXY-6-METHYLPYRIDINE

EINECS 214-337-8NSC 27963BRN 0107077NSC-279633-PYRIDOL, 6-METHYL-DTXCID8030132DHLUJPLHLZJUBW-UHFFFAOYSA-5-21-02-00139 (Beilstein Handbook Reference)

データベース識別子

CAS: 1121-78-4
PubChem CID: 14275
DTXSID: DTXSID4051580
ChEMBL: CHEMBL134979
UNII: UKE16JP1JR
EC Number: 214-337-8
Nikkaji: J121J

物性

構造計算による物性

XLogP: 0.8
極性表面積: 33.1 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 8
形式電荷: 0
複雑度: 74

実験および物理化学的性質

Kovats Retention Index2430

Collision Cross Section · 1 件

119.4 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID4051580]；118.1 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID4051580]；120.4 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID4051580]

物理化学的性質

融点: 168 · 168-170 °C(lit.)
沸点: 204.59 °C · 204.59°C (rough estimate)
比重(密度): 1.1143 · 1.1143 (rough estimate)
屈折率: 1.504 · 1.5040 (estimate)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: ジクロロメタン：可溶
酸解離定数(Pka): 9.49 · 9.49±0.10(Predicted)
外見: 結晶性粉末
色: ベージュからライトタン
BRN: 107077 · 107077
InChI: InChI=1S/C6H7NO/c1-5-2-3-6(8)4-7-5/h2-4,8H,1H3
InChIKey: DHLUJPLHLZJUBW-UHFFFAOYSA-N
SMILES: C1=NC(C)=CC=C1O
LogP: 0.418 · 0.418 (est)
CAS データベース: 1121 · 1121-78-4(CAS DataBase Reference)
NISTの化学物質情報: 3 · 3-Pyridinol, 6-methyl-(1121-78-4)

化学的性質

化学的特性beige to light tan crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (88.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (11.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): 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 45 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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (88.9%)；Skin Irrit. 2 (100%)；Eye Dam. 1 (88.9%)；Eye Irrit. 2 (11.1%)；STOT SE 3 (97.8%)

安全データ

wgk: 3
rtecs: UU7714900
毒性: mouse,LD50,intraperitoneal,846mg/kg (846mg/kg),Toxicon. Vol. 23, Pg. 815, 1985.
hs_code: 29333990
risk_code: 22-37/38-41-40-36/37/38
化審法: (5)-3689
hazard_code: Xn,Xi
safety_code: 26-39-24/25-36-22
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

用途有機合成原料。

使用5-Hydroxy-2-methylpyridine was used as starting reagent for the synthesis of 5-[(4-methoxybenzyl)oxy]-2-pyridinecarbaldehyde. It was used in synthesis of [HNC6H6OH]2[Cu(NC5H5)4(NbOF5)2].It was used as ligand of a platinum complex which showed protein kinase inhibitory action at nanomolar levels. It forms a chiral pyridinium ionic liquid on reaction with L-menthol chloromethyl ether.