[email protected]
CAS 96551-22-3 3-HYDROXYMETHYLINDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER molecular structure lightbox
CAS RN: 96551-22-3

3-HYDROXYMETHYLINDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

  • Product code: SSC-212040
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, 5g, 10g, 25g
  • Available purity: >97%
  • 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 96551-22-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 0 Out of Stock Beijing Inquiry
5g >97% 0 Out of Stock Hong Kong Inquiry
10g >97% 0 Out of Stock Beijing Inquiry
25g >97% 0 Out of Stock Shenzhen Inquiry

96551-22-3 / tert-butyl 3-(hydroxymethyl)indole-1-carboxylate

Standard CAS: 96551-22-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
96551-22-3
Multi CAS
Yes
Molecular Formula
C14H17NO3
Molecular Weight
247.290000
Exact Mass
247.120843
InChI
InChI=1S/C14H17NO3/c1-14(2,3)18-13(17)15-8-10(9-16)11-6-4-5-7-12(11)15/h4-8,16H,9H2,1-3H3
InChIKey
OOVPQKQFSDFRFA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
69.49
TPSA
51.46

LogP / Solubility

WLOGP
2.92
MLOGP
2.57
XLogP3
2.4
Consensus LogP
2.63
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
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)
-2.16

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us