Back to Search
3,3′-Dicarboxy-4,4′-Diaminodiphenylmethane
CAS: 7330-46-3 | C15H14N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7330-46-3
Molecular Formula:
C15H14N2O4
Molecular Mass:
286.29 g/mol
Names and Synonyms:
3,3′-Dicarboxy-4,4′-Diaminodiphenylmethane
Benzoic acid, 3,3′-methylenebis[6-amino-
Anthranilic acid, 5,5′-methylenedi-
3,3′-Methylenebis[6-aminobenzoic acid]
4,4′-Diaminodiphenylmethane-3,3′-dicarboxylic acid
3,3′-Dicarboxy-4,4′-diaminodiphenylmethane
5,5′-Methylenedianthranilic acid
5,5′-Methylenebis[2-aminobenzoic acid]
4,4′-Diamino-3,3′-dicarboxydiphenylmethane
Bis(4-amino-3-carboxyphenyl)methane
Benzoic acid, 5,5′-methylenebis[2-amino-
NCI 37136
CB 37136
MBAA
NSC 37136
Identifiers:
SMILES:
Nc1ccc(Cc2ccc(N)c(C(=O)O)c2)cc1C(=O)O
InChI:
InChI=1S/C15H14N2O4/c16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21/h1-4,6-7H,5,16-17H2,(H,18,19)(H,20,21)
Key Properties
Melting Point
245-248 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.29 g/mol | CAS Common Chemistry |
| 286.287 g/mol | RDKit | |
| 286.095356928 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(=CC=C1N)CC2=CC=C(N)C(=C2)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C15H14N2O4/c16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21/h1-4,6-7H,5,16-17H2,(H,18,19)(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=QRUWUSOUUMPANJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 245-248 °C | CAS Common Chemistry |
| Name | 3,3′-Dicarboxy-4,4′-diaminodiphenylmethane | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 126.64 Ų | RDKit |
| LogP | 1.8382000000000003 | RDKit |
| Molar Refractivity | 78.43340000000002 | RDKit |
