(S)-(-)-2-アミノ-4-メチル-1,1-ジフェニル-1-ペンタノール

(S)-(-)-2-Amino-4-methyl-1,1-diphenyl-1-pentanol

HCID 10945486

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 78603-97-1
標準SMILES: CC(C)C[C@H](N)C(O)(c1ccccc1)c1ccccc1
InChIKey: XECSMDWXBMBRDE-KRWDZBQOSA-N
分子式: C18H23NO
平均分子量: 269.4 g/mol
単同位体質量: 269.17796436

名称と識別子

優先名称: (S)-(-)-2-Amino-4-methyl-1,1-diphenyl-1-pentanol
IUPAC: (2S)-2-amino-4-methyl-1,1-diphenylpentan-1-ol
現地名: (S)-(-)-2-アミノ-4-メチル-1,1-ジフェニル-1-ペンタノール
英語名: (S)-(-)-2-AMINO-4-METHYL-1,1-DIPHENYL-1-PENTANOL
分子式: C18H23NO
分子量: 269.38

名称と別名

78603-97-1(S)-(-)-2-Amino-4-methyl-1,1-diphenyl-1-pentanolDTXSID70449346alpha-[(1S)-1-Amino-3-methylbutyl]-alpha-phenylbenzenemethanolalpha-((1S)-1-Amino-3-methylbutyl)-alpha-phenylbenzenemethanolRefChem:407684DTXCID00400167623-448-4(2S)-2-AMINO-4-METHYL-1,1-DIPHENYLPENTAN-1-OL(S)-2-Amino-4-methyl-1,1-diphenylpentan-1-olSCHEMBL4918492XECSMDWXBMBRDE-KRWDZBQOSA-N

名称をさらに表示

(S)-(-)-2-アミノ-4-メチル-1,1-ジフェニル-1-ペンタノール)-2-Amino-4-methyl-1，1-diphenyl-1-pentanol(S)-(?)-2-Amino-4-methyl-1,1-diphenyl-1-pentanolBenzenemethanol, α-[(1S)-1-amino-3-methylbutyl]-α-phenyl-(S)-(-)-2-AMINO-4-METHYL-1,1-DIPHENYL-1-PENTANOL USP/EP/BP

AKOS015911394AS-88031DB-075498G82772(S)-2-amino-1,1-diphenyl-4-methylpentan-1-ol|_-[(1S)-1-Amino-3-methylbutyl]-|_-phenylbenzenemethanol(S)-(-)-2-Amino-4-methyl-1,1-diphenyl-1-pentanol, 98%

データベース識別子

CAS: 78603-97-1
PubChem CID: 10945486
DTXSID: DTXSID70449346
EC Number: 623-448-4
Nikkaji: J62.098J

物性

構造計算による物性

XLogP: 3.4
極性表面積: 46.3 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 5
重原子数: 20
形式電荷: 0
複雑度: 259

物理化学的性質

融点: 132 · 132-136 °C (lit.)
沸点: 436.6 · 436.6±40.0 °C(Predicted)
比重(密度): 1.059 · 1.059±0.06 g/cm3(Predicted)
闪点: 48 °C · 48 °C
酸解離定数(Pka): 11.41 · 11.41±0.42(Predicted)
InChI: 1S/C18H23NO/c1-14(2)13-17(19)18(20,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17,20H,13,19H2,1-2H3/t17-/m0/s1
InChIKey: XECSMDWXBMBRDE-KRWDZBQOSA-N
SMILES: CC(C)C[C@H](N)C(O)(c1ccccc1)c2ccccc2

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 (100%): 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 39 reports by companies from 2 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.