[email protected]
CAS 2107-84-8 Diethyl (1-Naphthylmethyl)malonate molecular structure lightbox
CAS RN: 2107-84-8

Diethyl (1-Naphthylmethyl)malonate

  • Product code: SSC-100418
GET A QUOTE
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
Request Bulk Quote

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 2107-84-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

2107-84-8 / dimethyl 2-(naphthalen-1-ylmethyl)propanedioate

Standard CAS: 2107-84-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2107-84-8
Multi CAS
No
Molecular Formula
C16H16O4
Molecular Weight
272.290000
Exact Mass
272.104859
SMILES
COC(=O)C(CC1=CC=CC2=CC=CC=C21)C(=O)OC
InChI
InChI=1S/C16H16O4/c1-19-15(17)14(16(18)20-2)10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9,14H,10H2,1-2H3
InChIKey
IXXYPVAENVSLGU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
10
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
75.17
TPSA
52.6

LogP / Solubility

WLOGP
2.34
MLOGP
2.07
XLogP3
3.4
Consensus LogP
2.6
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Customers Also Viewed

Get In Touch

Contact Us