| CAS Number | 1852533-96-0 |
| Catalog Number | AG00IMOE(AGN-PC-0WAMBK) |
| Chemical Name | 3-Aminophthalic acid hydrochloride dihydrate |
| IUPAC Name | 3-aminophthalic acid;dihydrate;hydrochloride |
| InChI | InChI=1S/C8H7NO4.ClH.2H2O/c9-5-3-1-2-4(7(10)11)6(5)8(12)13;;;/h1-3H,9H2,(H,10,11)(H,12,13);1H;2*1H2 |
| InChI Key | GAGXHHKKTRKNAN-UHFFFAOYSA-N |
| MDL Number | MFCD00150282 |
| Molecular Formula | C8H12ClNO6 |
| Molecular Weight | 253.6370 |
| SMILES | O=C(O)C1=CC=CC(N)=C1C(O)=O.[H]Cl.[H]O[H].[H]O[H] |
| Synonyms | 3-Aminophthalic Acid Hydrochloride Dihydrate,
1852533-96-0,
AK173258,
3-Aminobenzene-1,2-dicarboxylic acid hydrochloride,
MFCD04971193,
3-amino phthalic acid hydrochloride,
CTK8E4384,
KS-00000T2O,
AKOS025395559,
DS-8238,
RT-003127,
6946-22-1,
|
| Complexity | 228 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 4 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 253.035g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 6 |
| Isotope Atom Count | 0 |
| Molecular Weight | 253.635g/mol |
| Monoisotopic Mass | 253.035g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 103A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
| Symbol: | |
|
Hazard statements
|
|
|
Precautionary statements
|
|
Certificate of Analysis
Lot Number