CAS 101-77-9|4,4'-diaminodiphenylmethane|4-[(4-aminophenyl)methyl]aniline|4,4'-methylenedianiline|4,4'-Diaminodiphenylmethane|MDA|4,4'-Methylenebisbenzenamine|4,4′-Methylenedianiline|4,4′-Diaminod...

基本信息

化学结构

分子式

C₁₃H₁₄N₂

分子量

198.26366

精确质量

198.11569846

电荷

0

InChI

InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2

InChIKey

YBRVSVVVWCFQMG-UHFFFAOYSA-N

Canonic Smiles

Nc1ccc(cc1)Cc1ccc(cc1)N

Isomeric Smiles

c1(N)ccc(Cc2ccc(N)cc2)cc1

计算属性

JChem

LogD (pH = 7.4)

2.41

LogD (pH = 5.5)

2.32

Log P

2.41

可自由旋转的化学键

2

质子供体

2

质子受体

2

里宾斯基五规则

true

Acid pKa

4.83

极化表面积

52.04

极化性

22.55

摩尔折射率

65.20

LOG S

-3.03

数据来源

学术数据

Wikipedia

4,4'-Methylenedianiline

产品目录

数据来源

名称和标识

IUPAC传统名

4,4'-diaminodiphenylmethane

IUPAC标准名

4-[(4-aminophenyl)methyl]aniline

别名

4,4'-methylenedianiline4,4'-DiaminodiphenylmethaneMDA4,4'-Methylenebisbenzenamine4,4′-Methylenedianiline4,4′-Diaminodiphenylmethane4,4′-Diaminodiphenylmethane4,4′-亚甲基双苯胺4,4′-二氨基二苯甲烷4,4′-二氨基二苯甲烷4,4′-亚甲基双苯胺4,4′-Methylenedianiline4,4'-Diaminodiphenylmethane4,4-Methylenedianiline4,4'-Methylenedianiline4,4'-二氨基二苯甲烷4,4'-Methylenebis(benzeneamine)DDMDAPM4,4'-methylenedianiline4-(4-aminobenzyl)anilineDADPMBis(p-aminophenyl)methane4,4'-diaminodiphenylmethanep,p'-Diaminodiphenylmethane4,4'-Diaminodiphenylmethanep,p'-Methylenedianilinedi-(4-aminophenyl)methanealpha-(p-aminophenyl)-p-toluidinedi-(p-aminophenyl)methaneBis(4-aminophenyl)methaneDianilinomethane4,4'-Diphenylmethanediaminebis-p-aminophenylmethane

名称和标识

数据登录号

Beilstein号

474706

CAS号

101-77-9

PubChem SID

24859795248697701622147028147706

MDL号

MFCD00007914

EC号

202-974-4

CHEMBL

85728CHEMBL85728

维基百科标题

4,4'-Methylenedianiline

PubChem CID

美国药典/FDA物质标识码

KEGG ID

默克索引号

UniProt数据库

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

ACToR数据库

13552-44-8101-77-9

专利号

US2008281112EP1698625US2004266737

CHEBI ID

CHEBI:32506CHEBI:234513

Reaxys Registry

474706

MetaboLights数据库

MTBLS804MTBLS2406

PubMed文献链接

90226502607764170611101884469517482318223937037265110

IEDB Database

CompTox数据库

BKMS React数据库

BRENDA Ligand数据库

BRENDA数据库

HMDB数据库

PPDB数据库

NMRShiftDB数据库

SureChEMBL数据库

数据登录号

化合物性质

安全信息

BY5425000

Danger

3

III

dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges

Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges