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

• ChemBase ID: 43138
• Molecular Formular: C12H18N4O2
• Molecular Mass: 250.29692
• Monoisotopic Mass: 250.14297584
• SMILES: C(=O)(N1Cc2c(nc(nc2)N)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(n2)N)OC(C)(C)C
• 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)
• InChIKey: PGNLVGKPNUNOJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-amino-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: tert-butyl 2-amino-5H,7H,8H-pyrido[4,3-d]pyrimidine-6-carboxylate
• Synonyms: tert-butyl 2-amino-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine-6-carboxylate; tert-butyl 2-amino-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxylate; tert-Butyl 2-amino-7,8-dihydropyrido-[4,3-d]pyrimidine-6(5H)-carboxylate; 6-Boc-2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

Database IDs

• CAS Number: 869198-95-8
• MDL Number: MFCD08447402
• PubChem SID: 162047901
• PubChem CID: 29184118

CALCULATED PROPERTIES

• Acid pKa: 16.48398
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.80952203
• LogD (pH = 7.4): 0.8108326
• Log P: 0.81084937
• Molar Refractivity: 68.3436 cm^3
• Polarizability: 25.616045 Å^3
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172 °C; 170-172°C
• Hydrophobicity(logP): 1.262

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%