基本情報
- 標準SMILES
Cc1cncc(N)c1- InChIKey
JXUWZXFVCBODAN-UHFFFAOYSA-N- 分子式
- C6H8N2
- 平均分子量
- 108.14 g/mol
- 単同位体質量
- 108.06874826
名称と識別子
- 優先名称
- 3-Amino-5-methylpyridine
- IUPAC
- 5-methylpyridin-3-amine
- 現地名
- 5-アミノ-3-メチルピリジン
- 英語名
- 5-Methylpyridin-3-amine
- 分子式
- C6H8N2
- 分子量
- 108.14
名称と別名
名称をさらに表示
データベース識別子
- CAS
3430-19-1- PubChem CID
- 2762894
- DTXSID
DTXSID90376549- EC Number
- 624-420-4
- Nikkaji
- J79.794D
物性
構造計算による物性
- XLogP
- 0.5
- 極性表面積
- 38.9 Ų
- 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
- 72
物理化学的性質
- 融点
- 59 · 59-63 °C
- 沸点
- 153 °C · 153°C
- 比重(密度)
- 1.068 · 1.068±0.06 g/cm3(Predicted)
- 貯蔵温度
- Keep in dark place,Inert atmosphere,Room temperature
- 溶解性
- soluble in Methanol
- 外見
- powder to crystal
- 酸解離定数(Pka)
- 6.46 · 6.46±0.20(Predicted)
- 色
- White to Light yellow
- InChI
- InChI=1S/C6H8N2/c1-5-2-6(7)4-8-3-5/h2-4H,7H2,1H3
- InChIKey
- JXUWZXFVCBODAN-UHFFFAOYSA-N
- SMILES
- C1=NC=C(C)C=C1N
- CAS データベース
- 3430 · 3430-19-1(CAS DataBase Reference)
安全と法規制
GHS分類
GHS Classification
Danger
H302 (95.2%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation];H318 (92.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation];H335 (97.6%): 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 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
安全データ
- wgk
- 3
- ridadr
- 2811
- hs_code
- 2933399990
- risk_code
- 22-37/38-41-20/21/22
- hazard_code
- T,Xi,Xn
- hazard_note
- Toxic
- safety_code
- 26-36/37/39-36
- hazard_class
- IRRITANT, TOXIC
- packing_group
- III
- 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
使用3-Amino-5-methylpyridine is an important intermediate in organic synthesis, mainly used in pharmaceutical intermediates, organic synthesis, organic solvents, and can also be used in the production of dyes, pesticides and spices.
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