4-Amidinoaniline dihydrochloride
Basic information
- CAS
2498-50-2- Standard SMILES
Cl.Cl.N=C(N)c1ccc(N)cc1- InChIKey
GHEHNICLPWTXJC-UHFFFAOYSA-N- Molecular formula
- C7H11Cl2N3
- Average molar mass
- 208.09 g/mol
- Monoisotopic mass
- 207.0330028
Overview
P-Aminobenzamidine dihydrochloride is an organic molecular entity.
Names & identifiers
- Preferred name
- 4-Amidinoaniline dihydrochloride
- IUPAC
- 4-aminobenzenecarboximidamide;dihydrochloride
- English name
- 4-Aminobenzamidine dihydrochloride
- Molecular formula
- C7H11Cl2N3
- Molecular weight
- 208.09
Names & synonyms
4-Aminobenzamidine dihydrochloride2498-50-2p-Aminobenzamidine dihydrochloride4-Amidinoaniline Dihydrochloride4-Aminobenzenecarboximidamide dihydrochlorideBenzenecarboximidamide, 4-amino-, dihydrochlorideBenzenecarboximidamide, 4-amino-, hydrochloride (1:2)Benzamidine, p-amino-, dihydrochlorideEINECS 219-692-23C7VNU62AGDTXSID10179695NSC 56418
Show more names
P-AMINOBENZAMIDINE DIHCL4-AMINOBENZAMIDINE HCL SALTSC-672354-Aminobenzamidine HCl4-Aminobenzamidine2HClDabigatran Impurity 89π-Aminobenzamidine 2HCl4-Aminobenzamidine DiHCl4-Aminobenzimidamide 2HCl
NSC-56418RefChem:517370DTXCID70102186219-692-24-aminobenzimidamide dihydrochloride4-AMINOBENZAMIDINE 2HCLMFCD00013001p-Aminobenzamidine 2HCl
Database identifiers
- CAS
2498-50-2- PubChem CID
- 75626
- DTXSID
DTXSID10179695- ChEMBL
CHEMBL1562872- ChEBI
CHEBI:10618- UNII
- 3C7VNU62AG
- EC Number
- 219-692-2
Properties
Computed structural properties
- Topological polar surface area
- 75.9 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 125
Physicochemical properties
- Melting point
- 300 °C · >300 °C(lit.)
- storage temp.
- 2 · 2-8°C
- solubility
- DMSO (Slightly), Water
- form
- Fine Crystalline Powder
- color
- White to yellow
- Sensitive
- Hygroscopic
- BRN
- 3692927 · 3692927
- Stability
- Hygroscopic
- InChI
- InChI=1S/C7H9N3.2ClH/c8-6-3-1-5(2-4-6)7(9)10;;/h1-4H,8H2,(H3,9,10);2*1H
- InChIKey
- GHEHNICLPWTXJC-UHFFFAOYSA-N
- SMILES
- C1(C=CC(N)=CC=1)C(=N)N.Cl.Cl
- CAS DataBase Reference
- 2498 · 2498-50-2(CAS DataBase Reference)
- FDA UNII
- 3 C7VNU62AG · 3C7VNU62AG
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 32 · NA.32
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/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 51 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationBenzenecarboximidamide, 4-amino-, dihydrochloride: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- F
- 3-10-21
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- CV6126500
- hs_code
- 29252900
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-37/39-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
Chemistry & industry
Applications
Uses4-Aminobenzamidine dihydrochloride is a synthetic diamidine derivative that acts as a urokinase inhibitor as well as trypsin inhibitor. It is used as a ligand in affinity chromatography for purification and immobilization of enzymes.
Preparation methods
Preparation4-Aminobenzamididine dihydrochloride is obtained by cyanation, addition, amination and reduction of 4-nitrobenzoic acid.
Upstream & downstream products
Upstream raw materials
Related reactions
17 records
Compound notes
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