YRIDO[4,3-D]PYRIMIDINE-6(5H)-CARBOXYLIC ACID, 2-AMINO-7,8-DIHYDRO-, 1,1-DIMETHYLETHYL ESTER structure

3D Mol Similar

YRIDO[4,3-D]PYRIMIDINE-6(5H)-CARBOXYLIC ACID, 2-AMINO-7,8-DIHYDRO-, 1,1-DIMETHYLETHYL ESTER

Iupac Name：tert-butyl 2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

CAS No.: 869198-95-8

Molecular Weight：250.302

Modify Date.: 2022-11-25 05:55

Request For Quotation

1. Names and Identifiers

1.1 Name: YRIDO[4,3-D]PYRIMIDINE-6(5H)-CARBOXYLIC ACID, 2-AMINO-7,8-DIHYDRO-, 1,1-DIMETHYLETHYL ESTER
1.2 Synonyms: 2-AMino-7,8-dihydro-5H-pyrido[4,3-d]pyriMidine-6-carboxylic acid tert-butyl ester 2-Amino-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxylic acid tert-butyl ester 6-Boc-2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine 6-Boc-5,6,7,8-tetrahydro-pyrido[4,3-d]pyrimidin-2-ylamine PYRIDO[4,3-D]PYRIMIDINE-6(5H)-CARBOXYLIC ACID, 2-AMINO-7,8-DIHYDRO-, 1,1-DIMETHYLETHYL ESTER tert-butyl 2-amino-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine-6-carboxylate tert-butyl 2-aMino-7,8-dihydro-5H-pyrido[4,3-d]pyriMidine-6-carboxylate YRIDO[4,3-D]PYRIMIDINE-6(5H)-CARBOXYLIC ACID, 2-AMINO-7,8-DIHYDRO-, 1,1-DIMETHYLETHYL ESTER

1.3 CAS No.: 869198-95-8

1.4 CID: 29184118

1.5 Molecular Formula: C12H18N4O2 (isomer)

1.6 Inchi: InChI=1S/C12H18N4O2/c1-12(2,3)18-11(17)16-5-4-9-8(7-16)6-14-10(13)15-9/h6H,4-5,7H2,1-3H3,(H2,13,14,15)

1.7 InChIkey: PGNLVGKPNUNOJE-UHFFFAOYSA-N

1.8 Canonical Smiles: CC(C)(C)OC(=O)N1CCC2=NC(=NC=C2C1)N

1.9 Isomers Smiles: CC(C)(C)OC(=O)N1CCC2=NC(=NC=C2C1)N

2. Properties

2.1 Density: 1.231

2.1 Melting point: 170-172°

2.1 Boiling point: 443.7°C at 760 mmHg

2.1 Refractive index: 1.575

2.1 Flash Point: 222.1°C

2.1 Precise Quality: 250.14300

2.1 PSA: 81.34000

2.1 logP: 1.87110

2.1 Color/Form: Solid

2.2 pKa: 4.18±0.20(Predicted)

3. Safety and Handling

3.1 Hazard Class: IRRITANT

4. Synthesis Route

869198-95-8Total: 3 Synthesis Route

79099-07-3 490 Suppliers

869198-95-8 15 Suppliers

Literatures:
US2013/237538 A1, ;
Yield: null

157327-41-8 11 Suppliers

869198-95-8 15 Suppliers

Literatures:
WO2005/105759 A1, ; Page/Page column 81 ;
Yield: ~41%

157327-41-8 11 Suppliers

593-85-1 225 Suppliers

869198-95-8 15 Suppliers

Literatures:
US2013/237538 A1, ; Paragraph 0188 ;
Yield: ~53%

5. Precursor and Product

precursor:

593-85-1

79099-07-3

157327-41-8

6. Computational chemical data

Molecular Weight: 250.302g/mol
Molecular Formula: C₁₂H₁₈N₄O₂
Compound Is Canonicalized: True
XLogP3-AA: 0.6
Exact Mass: 250.14297583
Monoisotopic Mass: 250.14297583
Complexity: 316
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 5
Topological Polar Surface Area: 81.3
Heavy Atom Count: 18
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceBzsAAAAAAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAACxgAAAHgAQAAAADEzBngQvmJdIFACoAxRnfACAgCkxAKABWCA4RBiAKIJA2cGMBAhohgLISCIQAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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