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CAS 174800-18-1 β-Alanine, N-(carboxymethyl)-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, 1-(2-propenyl) ester (9CI) molecular structure lightbox
CAS RN: 174800-18-1

β-Alanine, N-(carboxymethyl)-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, 1-(2-propenyl) ester (9CI)

  • Product code: SSC-076675
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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 174800-18-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Beijing Inquiry

174800-18-1 / 2-[9H-fluoren-9-ylmethoxycarbonyl-(3-oxo-3-prop-2-enoxypropyl)amino]acetic acid

Standard CAS: 174800-18-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
174800-18-1
Multi CAS
No
Molecular Formula
C23H23NO6
Molecular Weight
409.400000
Exact Mass
409.152537
SMILES
C=CCOC(=O)CCN(CC(=O)O)C(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
InChI
InChI=1S/C23H23NO6/c1-2-13-29-22(27)11-12-24(14-21(25)26)23(28)30-15-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h2-10,20H,1,11-15H2,(H,25,26)
InChIKey
LOFKMJMAVYTQMS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
1
Molar refractivity
110.05
TPSA
93.14

LogP / Solubility

WLOGP
3.44
MLOGP
3.05
XLogP3
3.3
Consensus LogP
3.26
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.26
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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