CAS 66315-15-9

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-amino-4-(methylamino)benzoic acid

2.1.2 InChI

InChI=1S/C8H10N2O2/c1-10-7-3-2-5(8(11)12)4-6(7)9/h2-4,10H,9H2,1H3,(H,11,12)

2.1.3 InChI Key

QZZIBMYRWBVKLM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CNC1=C(C=C(C=C1)C(=O)O)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 66315-15-9

2. 3-amino-4-methylaminobenzoic Acid

3. 3-amino-4-methylamino-benzoic Acid

4. Schembl1067119

5. Dtxsid40467951

6. 3-amino-4-(methylamino)benzoicacid

7. Mfcd06208249

8. Zinc21993990

9. 3-amino-4-(methylamino) Benzoic Acid

10. Akos010216217

11. Benzoicacid,3-amino-4-(methylamino)-

12. Cs-w006930

13. Ds-12822

14. Ft-0646452

15. C76085

16. A835417

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₀N₂O₂
Molecular Weight	166.18 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	166.074227566 g/mol
Monoisotopic Mass	166.074227566 g/mol
Topological Polar Surface Area	75.4 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	172
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

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