4-(4-Methylpiperazino)-1,2-benzenediamine

HCID 2763545

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Basic information

CAS: 54998-08-2
Standard SMILES: CN1CCN(c2ccc(N)c(N)c2)CC1
InChIKey: RTDKAEOVZXYWJW-UHFFFAOYSA-N
Molecular formula: C11H18N4
Average molar mass: 206.29 g/mol
Monoisotopic mass: 206.15314658

Names & identifiers

Preferred name: 4-(4-Methylpiperazino)-1,2-benzenediamine
IUPAC: 4-(4-methylpiperazin-1-yl)benzene-1,2-diamine
English name: 4-(4-Methylpiperazino)-1,2-benzenediamine
Molecular formula: C11H18N4
Molecular weight: 206.29

Names & synonyms

54998-08-24-(4-Methylpiperazino)-1,2-benzenediamineDTXSID40377006RefChem:288184DTXCID003280344-(4-methylpiperazin-1-yl)benzene-1,2-diamineMFCD030012094-(4-methyl-1-piperazinyl)-1,2-benzenediamine1,2-Benzenediamine,4-(4-methyl-1-piperazinyl)-1,2-Benzenediamine, 4-(4-methyl-1-piperazinyl)-SCHEMBL76547SCHEMBL29745032

Show more names

4-(4-methylpiperazino)-1,2-diaminobenzene4-(4-methyl-piperazin-1-yl)-2-amino-aniline4-(4-Methylpiperazino)-1,2-benzenediamine-84-(4-Methylpiperazino)-1,2-benzenediamine 4HCl

RTDKAEOVZXYWJW-UHFFFAOYSA-NSBB093723AKOS005069747SB17843BP-10907FM147511SY0649372-amino-5-(4-methyl-1-piperazinyl)aniline

Database identifiers

CAS: 54998-08-2
PubChem CID: 2763545
DTXSID: DTXSID40377006
Nikkaji: J1.268.167D

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 58.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 201

Physicochemical properties

Melting point: 118 · 118-120°C
Boiling point: 419.7 · 419.7±45.0 °C(Predicted)
Density: 1.163 · 1.163±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, protect from light
form: solid
pka: 7.84 · 7.84±0.42(Predicted)
color: Off-white (material may darken on storage)
InChI: InChI=1S/C11H18N4/c1-14-4-6-15(7-5-14)9-2-3-10(12)11(13)8-9/h2-3,8H,4-7,12-13H2,1H3
InChIKey: RTDKAEOVZXYWJW-UHFFFAOYSA-N
SMILES: C1(N)=CC=C(N2CCN(C)CC2)C=C1N
UNSPSC Code: 12352116 · 12352116
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36/37/39-24/25
WGK Germany: 3 · WGK 3
HazardClass: IRRITANT
HS Code: 29335990 · 29335990
Storage Class: 11 · 11 - Combustible Solids