3-フェニルベンジルアミン

3-(Aminomethyl)biphenyl

HCID 2760368CAS 177976-49-7

部分構造検索類似構造を探す

基本情報

標準SMILES: NCc1cccc(-c2ccccc2)c1
InChIKey: WKHABRRJMGVELW-UHFFFAOYSA-N
分子式: C13H13N
平均分子量: 183.25 g/mol
単同位体質量: 183.10479942

名称と識別子

優先名称: 3-(Aminomethyl)biphenyl
IUPAC: (3-phenylphenyl)methanamine
現地名: 3-フェニルベンジルアミン
英語名: 3-PHENYLBENZYLAMINE
分子式: C13H13N
分子量: 183.25

名称と別名

3-(Aminomethyl)biphenylRefChem:494132671-211-93-Phenylbenzylamine177976-49-7[1,1'-Biphenyl]-3-ylmethanamine(3-phenylphenyl)methanamine[1,1'-Biphenyl]-3-methanamineMFCD00270124CHEMBL4162063(3-phenylphenyl)methylamineBiphenyl-3-methanamine HCl

名称をさらに表示

3-フェニルベンジルアミンTIMTEC-BB SBB007527RARECHEM AL BW 08853-Phenylbenzylamine ,98%3-(Aminomethyl)biphenyl 95%1,1'-Biphenyl]-3-methanamine

3-phenyl benzylamine3-phenyl-benzylamine3-phenylbenzyl aminebiphenyl-3-methanamine3-(phenyl)benzyl amine(biphenyl-3-y)methylamine1-Biphenyl-3-ylmethanamineC-Biphenyl-3-yl-methylamine

データベース識別子

CAS: 177976-49-7
PubChem CID: 2760368
DTXSID: DTXSID70375136
ChEMBL: CHEMBL4162063
EC Number: 671-211-9
Nikkaji: J2.283.183F

物性

構造計算による物性

XLogP: 2.4
極性表面積: 26 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 161

物理化学的性質

融点: 28 °C · 28 °C
沸点: 128 °C · 128 °C
比重(密度): 1.048 · 1.048±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
酸解離定数(Pka): 9 · 9.00±0.10(Predicted)
外見: solid
InChI: 1S/C13H13N/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-9H,10,14H2
InChIKey: WKHABRRJMGVELW-UHFFFAOYSA-N
SMILES: NCc1cccc(c1)-c2ccccc2

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H314 (25%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P273, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P332+P317, P337+P317, P362+P364, P363, P391, 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.

危険有害性情報

Hazard Classes and CategoriesSkin Corr. 1B (25%)

安全データ

wgk: WGK 3
hs_code: 2921490090
risk_code: 36/37/38-50-41-37/38
hazard_code: T,Xi,N
safety_code: 26-36/37/39-61-39
hazard_class: IRRITANT, IRRITANT-HARMFUL
Hazard Classifications: Aquatic Acute 1Aquatic Chronic 1Eye 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 · 1 件

使用3-Phenylbenzylamine is used as a reagent for the preparation of N-bis[3-(2-arylethynyl)benzyl]-N''-isopropylureas. Based on biological studies, N-bis[3-(2-arylethynyl)benzyl]-N''-isopropylureas is considered a potent and selective microsomal prostaglandin E synthase (mPGES-1) inhibitors.

上流・下流製品情報

上流原料

酢酸パラジウム(II)シリカゲルヘキサンアンモニア水エタノールテトラブチルアンモニウムブロミド (IPC試薬)硫酸ナトリウム塩化ナトリウムニッケルフェニルボロン酸ジエチルエーテル (無水)リン酸カリウム

サプライヤー46 社

上海康恩博医药科技有限公司17510465506 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

Sichuan Biosynce Pharmatech Co., Ltd.[email protected]

杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]