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CAS 1610043-63-4 [[5-(2-fluorophenyl)-1H-pyrrol-3-yl]methyl]-N-methyl-Carbamicacid-1,1-dimethylethyl ester molecular structure lightbox
CAS RN: 1610043-63-4

[[5-(2-fluorophenyl)-1H-pyrrol-3-yl]methyl]-N-methyl-Carbamicacid-1,1-dimethylethyl ester

  • Product code: SSC-068771
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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 1610043-63-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1610043-63-4 / tert-butyl N-[[5-(2-fluorophenyl)-1H-pyrrol-3-yl]methyl]-N-methylcarbamate

Standard CAS: 1610043-63-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1610043-63-4
Multi CAS
No
Molecular Formula
C17H21FN2O2
Molecular Weight
304.360000
Exact Mass
304.158706
SMILES
CC(C)(C)OC(=O)N(C)CC1=CNC(=C1)C2=CC=CC=C2F
InChI
InChI=1S/C17H21FN2O2/c1-17(2,3)22-16(21)20(4)11-12-9-15(19-10-12)13-7-5-6-8-14(13)18/h5-10,19H,11H2,1-4H3
InChIKey
GKDXQEQCKDCJCE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.35
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
83.89
TPSA
45.33

LogP / Solubility

WLOGP
4.19
MLOGP
3.7
XLogP3
3.2
Consensus LogP
3.7
Log S (ESOL)
-4.54
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.47
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.6

Drug-likeness / Medicinal Chemistry

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

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