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CAS 1053656-57-7 4-chloro-5,8-dihydro-6H-pyrido[3,4-d]pyriMidine-7-carboxylic acid tert-butyl ester molecular structure lightbox
CAS RN: 1053656-57-7

4-chloro-5,8-dihydro-6H-pyrido[3,4-d]pyriMidine-7-carboxylic acid tert-butyl ester

  • Product code: SSC-007118
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1053656-57-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1053656-57-7 / tert-butyl 4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 4-chloro-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxylate | tert-butyl 4-chloro-5H,6H,7H,8H-pyrido(3,4-d)pyrimidine-7-carboxylate | RefChem:894006

Standard CAS: 1053656-57-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1053656-57-7
Multi CAS
Yes
Molecular Formula
C12H16ClN3O2
Molecular Weight
269.730000
Exact Mass
269.093105
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)N=CN=C2Cl
InChI
InChI=1S/C12H16ClN3O2/c1-12(2,3)18-11(17)16-5-4-8-9(6-16)14-7-15-10(8)13/h7H,4-6H2,1-3H3
InChIKey
XYHXUYOSXZHUSZ-UHFFFAOYSA-N
Synonyms
tert-butyl 4-chloro-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxylate tert-butyl 4-chloro-5H,6H,7H,8H-pyrido(3,4-d)pyrimidine-7-carboxylate RefChem:894006 961-940-3 tert-Butyl 4-chloro-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
67.39
TPSA
55.32

LogP / Solubility

WLOGP
2.42
MLOGP
2.14
XLogP3
1.9
Consensus LogP
2.15
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
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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