[email protected]
CAS 3005-66-1 DIETHYL 2-(BENZYLOXYCARBONYLAMINO)MALONATE molecular structure lightbox
CAS RN: 3005-66-1

DIETHYL 2-(BENZYLOXYCARBONYLAMINO)MALONATE

  • Product code: SSC-133644
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 3005-66-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry

3005-66-1 / diethyl 2-(phenylmethoxycarbonylamino)propanedioate

Standard CAS: 3005-66-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3005-66-1
Multi CAS
Yes
Molecular Formula
C15H19NO6
Molecular Weight
309.310000
Exact Mass
309.121237
InChI
InChI=1S/C15H19NO6/c1-3-20-13(17)12(14(18)21-4-2)16-15(19)22-10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3,(H,16,19)
InChIKey
RKUPWPSMWSKJQP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
1
Molar refractivity
76.82
TPSA
90.93

LogP / Solubility

WLOGP
1.41
MLOGP
1.25
XLogP3
2.2
Consensus LogP
1.62
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
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)
-3.61

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
2.5

Customers Also Viewed

Get In Touch

Contact Us