| CAS Number | 76185-43-8 |
| Catalog Number | AG003AED(AGN-PC-0U97HK) |
| Chemical Name | (2Z)-but-2-enedioic acid; N4-(5-fluoro-6-methoxy-4-methylquinolin-8-yl)pentane-1,4-diamine |
| IUPAC Name | (Z)-but-2-enedioic acid;4-N-(5-fluoro-6-methoxy-4-methylquinolin-8-yl)pentane-1,4-diamine |
| InChI | InChI=1S/C16H22FN3O.C4H4O4/c1-10-6-8-19-16-12(20-11(2)5-4-7-18)9-13(21-3)15(17)14(10)16;5-3(6)1-2-4(7)8/h6,8-9,11,20H,4-5,7,18H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1- |
| InChI Key | ZVBYPMXZXZQHSW-BTJKTKAUSA-N |
| MDL Number | MFCD32206558 |
| Molecular Formula | C20H26FN3O5 |
| Molecular Weight | 407.4359 |
| SMILES | C(C=C/C(=O)O)(=O)O.FC1=C2C(=CC=NC2=C(C=C1OC)NC(CCCN)C)C |
| Synonyms | 1,4-Pentanediamine, N4-(5-fluoro-6-methoxy-4-methyl-8-quinolinyl)-, (2Z)-2-butenedioate (1:1),
76185-43-8,
AC1O5TS5,
(Z)-but-2-enedioic acid; 4-N-(5-fluoro-6-methoxy-4-methylquinolin-8-yl)pentane-1,4-diamine,
C16H22FN3O.C4H4O4,
CID6440545,
C16-H22-F-N3-O.C4-H4-O4,
|
| Complexity | 437 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 407.186g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 407.442g/mol |
| Monoisotopic Mass | 407.186g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 135A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
| Symbol: | |
|
Hazard statements
|
|
|
Precautionary statements
|
|
Certificate of Analysis
Lot Number