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CAS 1092352-58-3 6-(tert-butoxycarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-carboxylic acid molecular structure lightbox
CAS RN: 1092352-58-3

6-(tert-butoxycarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-carboxylic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250823 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1092352-58-3
  • Purity/Analytical Methods: >99.0%
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1092352-58-3 / 6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carboxylic acid

6-[(tert-butoxy)carbonyl]-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine-2-carboxylic acid | 6-((tert-butoxy)carbonyl)-5H,6H,7H,8H-pyrido(4,3-d)pyrimidine-2-carboxylic acid | RefChem:538985

Standard CAS: 1092352-58-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1092352-58-3
Multi CAS
No
Molecular Formula
C13H17N3O4
Molecular Weight
279.290000
Exact Mass
279.121906
SMILES
CC(C)(C)OC(=O)N1CCC2=NC(=NC=C2C1)C(=O)O
InChI
InChI=1S/C13H17N3O4/c1-13(2,3)20-12(19)16-5-4-9-8(7-16)6-14-10(15-9)11(17)18/h6H,4-5,7H2,1-3H3,(H,17,18)
InChIKey
FYKKQHSYDQMDPW-UHFFFAOYSA-N
Synonyms
6-[(tert-butoxy)carbonyl]-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine-2-carboxylic acid 6-((tert-butoxy)carbonyl)-5H,6H,7H,8H-pyrido(4,3-d)pyrimidine-2-carboxylic acid RefChem:538985 972-600-9 6-(tert-butoxycarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-carboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
69.34
TPSA
92.62

LogP / Solubility

WLOGP
1.47
MLOGP
1.3
XLogP3
0.8
Consensus LogP
1.19
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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