3-Amino-2-Pyrazinecarboxylic Acid

CAS: 5424-01-1 | C5H5N3O2

2D Structure

Loading 3D structure...

CAS Registry Number

5424-01-1

SMILES

Nc1nccnc1C(=O)O

InChI Key

ZAGZIOYVEIDDJA-UHFFFAOYSA-N

InChI

InChI=1S/C5H5N3O2/c6-4-3(5(9)10)7-1-2-8-4/h1-2H,(H2,6,8)(H,9,10)

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	139.11 g/mol	CAS Common Chemistry
	139.114 g/mol	RDKit
Canonical SMILES	O=C(O)C1=NC=CN=C1N	CAS Common Chemistry
InChI	InChI=1S/C5H5N3O2/c6-4-3(5(9)10)7-1-2-8-4/h1-2H,(H2,6,8)(H,9,10)	CAS Common Chemistry
InChI Key	InChIKey=ZAGZIOYVEIDDJA-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	209-210 °C (decomp)	CAS Common Chemistry
Name	3-Amino-2-pyrazinecarboxylic acid	CAS Common Chemistry
Heavy Atom Count	10	RDKit
Hydrogen Bond Acceptors	4	RDKit
Hydrogen Bond Donors	2	RDKit
Rotatable Bonds	1	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	89.10000000000001 Å²	RDKit
	89.1 Å²	RDKit
	88.04 Å²	chempirical lib
LogP	-0.24300000000000038	RDKit
	-0.243	RDKit
Molar Refractivity	33.40369999999999 cm³/mol	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.0	RDKit
Exact Mass	139.0381764 g/mol	RDKit

NMR, IR, and Mass spectral data

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Other compounds with formula C5H5N3O2.