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CAS 205448-64-2 4-[(2,2-Dimethyl-4,6-dioxo-[1,3]dioxan-5-ylidenemethyl)-amino]-2-methoxy-benzoic acid methyl ester molecular structure lightbox
CAS RN: 205448-64-2

4-[(2,2-Dimethyl-4,6-dioxo-[1,3]dioxan-5-ylidenemethyl)-amino]-2-methoxy-benzoic acid methyl ester

  • Product code: SSC-096610
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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: ＞97%
  • 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 205448-64-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

205448-64-2 / methyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxybenzoate

Standard CAS: 205448-64-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
205448-64-2
Multi CAS
No
Molecular Formula
C16H17NO7
Molecular Weight
335.310000
Exact Mass
335.100502
SMILES
CC1(OC(=O)C(=CNC2=CC(=C(C=C2)C(=O)OC)OC)C(=O)O1)C
InChI
InChI=1S/C16H17NO7/c1-16(2)23-14(19)11(15(20)24-16)8-17-9-5-6-10(13(18)22-4)12(7-9)21-3/h5-8,17H,1-4H3
InChIKey
FLQIWMCFHBVQGR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
1
Molar refractivity
82.3
TPSA
100.16

LogP / Solubility

WLOGP
1.61
MLOGP
1.44
XLogP3
2.3
Consensus LogP
1.78
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
Class (SILICOS-IT)
Poorly 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)
-3.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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