4-Aminobenzylamine
Product Information
Molecular Formula
C7H10N2
Molecular Weight
122.17
Description
4-Aminobenzylamine (CAS# 4403-71-8) is used as a reagent in the synthesis of imidazo[1,2-a]pyrazines as inhibitors of bacterial type IV secretion. It is also used as a reagent in the synthesis oxyoxalamide derivatives as epoxide hydrolase inhibitors.
Synonyms
4-(aminomethyl)aniline
IUPAC Name
4-(aminomethyl)aniline
SMILES
C1=CC(=CC=C1CN)N
InChI
InChI=1S/C7H10N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,5,8-9H2
InChI Key
BFWYZZPDZZGSLJ-UHFFFAOYSA-N
Boiling Point
101 °C0.05 mmHg (lit.)
Melting Point
37 °C
Flash Point
>230 °F
Purity
> 98.0 % (GC) (T)
Density
1.078 g/cm3
Appearance
White to light yellow crystal powde
Refractive Index
n20/D 1.61(lit.)
LogP
2.00900
Safety Information
Hazards
H314:
Causes severe skin burns and eye damage.
Causes severe skin burns and eye damage.
Precautionary Statement
P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501
Signal Word
Danger
Computed Properties
XLogP3
-0.5
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
1
Exact Mass
122.084398327 g/mol
Monoisotopic Mass
122.084398327 g/mol
Topological Polar Surface Area
52Ų
Heavy Atom Count
9
Formal Charge
0
Complexity
75
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
