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CAS 1434051-95-2 (4-chloro-2-{4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,]dodeca-2(6),7-dien-10-yl}pyridin-3-yl)methyl acetate molecular structure lightbox
CAS RN: 1434051-95-2

(4-chloro-2-{4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,]dodeca-2(6),7-dien-10-yl}pyridin-3-yl)methyl acetate

  • Product code: SSC-054802
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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: 1g
  • 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 1434051-95-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1434051-95-2 / [4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate

Standard CAS: 1434051-95-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1434051-95-2
Multi CAS
No
Molecular Formula
C20H22ClN3O3
Molecular Weight
387.900000
Exact Mass
387.134969
SMILES
CC(=O)OCC1=C(C=CN=C1N2CCN3C4=C(CC(C4)(C)C)C=C3C2=O)Cl
InChI
InChI=1S/C20H22ClN3O3/c1-12(25)27-11-14-15(21)4-5-22-18(14)24-7-6-23-16(19(24)26)8-13-9-20(2,3)10-17(13)23/h4-5,8H,6-7,9-11H2,1-3H3
InChIKey
GKQIRPRAPPONSR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
11
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
102.01
TPSA
64.43

LogP / Solubility

WLOGP
3.38
MLOGP
3
XLogP3
2.8
Consensus LogP
3.06
Log S (ESOL)
-4.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.35
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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