| CAS Number | 2177267-13-7 |
| Catalog Number | AG01EFMT |
| Chemical Name | 3(4H)-Quinazolineacetic acid, 2-amino-5,6-dichloro-, 1,1-dimethylethyl ester, hydrobromide (1:1) |
| IUPAC Name | tert-butyl 2-(2-amino-5,6-dichloro-4H-quinazolin-3-yl)acetate;hydrobromide |
| InChI | InChI=1S/C14H17Cl2N3O2.BrH/c1-14(2,3)21-11(20)7-19-6-8-10(18-13(19)17)5-4-9(15)12(8)16;/h4-5H,6-7H2,1-3H3,(H2,17,18);1H |
| InChI Key | MXBGKNORSZBKPF-UHFFFAOYSA-N |
| MDL Number | MFCD31731569 |
| Molecular Formula | C14H18BrCl2N3O2 |
| Molecular Weight | 411.1216 |
| SMILES | Br.Clc1c2c(N=C(N(C2)CC(=O)OC(C)(C)C)N)ccc1Cl |
| Synonyms | Tert-Butyl 2-(2-Amino-5,6-Dichloroquinazolin-3(4H)-Yl)Acetate,
CS-0080169,
tert-Butyl 2-(2-amino-5,6-dichloroquinazolin-3(4H)-yl)acetate hydrobromide,
tert-butyl 2-(5,6-dichloro-2-imino-1,2-dihydroquinazolin-3(4H)-yl)acetate hydrobromide,
2177267-13-7,
|
| Complexity | 436 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 408.996g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 411.121g/mol |
| Monoisotopic Mass | 408.996g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 67.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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