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CAS 779335-06-7 BOC-3-AMINO-5-(FMOC-AMINO)-BENZOIC ACID molecular structure lightbox
CAS RN: 779335-06-7

BOC-3-AMINO-5-(FMOC-AMINO)-BENZOIC ACID

  • Product code: SSC-187497
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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: ≥97%
  • 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 779335-06-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry

779335-06-7 / 3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

Standard CAS: 779335-06-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
779335-06-7
Multi CAS
Yes
Molecular Formula
C27H26N2O6
Molecular Weight
474.500000
Exact Mass
474.179087
InChI
InChI=1S/C27H26N2O6/c1-27(2,3)35-26(33)29-18-13-16(24(30)31)12-17(14-18)28-25(32)34-15-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-14,23H,15H2,1-3H3,(H,28,32)(H,29,33)(H,30,31)
InChIKey
KNYZSHDTFJANSS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
18
Fraction Csp3
0.22
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
3
Molar refractivity
131.95
TPSA
113.96

LogP / Solubility

WLOGP
6.09
MLOGP
5.39
XLogP3
4.7
Consensus LogP
5.39
Log S (ESOL)
-6.67
Class (ESOL)
Insoluble
Log S (Ali)
-7.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.4
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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