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CAS 101623-70-5 (((4-nitrophenoxy)carbonyl)oxy)methyl acetate molecular structure lightbox
CAS RN: 101623-70-5

(((4-nitrophenoxy)carbonyl)oxy)methyl acetate

  • Product code: SSC-002448
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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 101623-70-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

101623-70-5 / (4-nitrophenoxy)carbonyloxymethyl acetate

Carbonic acid, (acetyloxy)methyl 4-nitrophenyl ester | DTXSID20457673 | RefChem:333327

Standard CAS: 101623-70-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
101623-70-5
Multi CAS
No
Molecular Formula
C10H9NO7
Molecular Weight
255.180000
Exact Mass
255.037902
SMILES
CC(=O)OCOC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C10H9NO7/c1-7(12)16-6-17-10(13)18-9-4-2-8(3-5-9)11(14)15/h2-5H,6H2,1H3
InChIKey
BFKLBUHJBIEJDG-UHFFFAOYSA-N
Synonyms
Carbonic acid, (acetyloxy)methyl 4-nitrophenyl ester DTXSID20457673 RefChem:333327 DTXCID10408492 (4-nitrophenoxy)carbonyloxymethyl Acetate

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
7
Molar refractivity
56.84
TPSA
104.97

LogP / Solubility

WLOGP
1.63
MLOGP
1.44
XLogP3
1.9
Consensus LogP
1.66
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.15
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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