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CAS 1414958-70-5 (6-Bromo-indan-1-yl)-carbamic acid tert-butyl ester molecular structure lightbox
CAS RN: 1414958-70-5

(6-Bromo-indan-1-yl)-carbamic acid tert-butyl ester

  • Product code: SSC-051789
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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: 0.25g
  • 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 1414958-70-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

1414958-70-5 / tert-butyl N-(6-bromo-2,3-dihydro-1H-inden-1-yl)carbamate

Standard CAS: 1414958-70-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1414958-70-5
Multi CAS
No
Molecular Formula
C14H18BrNO2
Molecular Weight
312.200000
Exact Mass
311.052090
SMILES
CC(C)(C)OC(=O)NC1CCC2=C1C=C(C=C2)Br
InChI
InChI=1S/C14H18BrNO2/c1-14(2,3)18-13(17)16-12-7-5-9-4-6-10(15)8-11(9)12/h4,6,8,12H,5,7H2,1-3H3,(H,16,17)
InChIKey
YZEZLDIZHPBHGQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
74.57
TPSA
38.33

LogP / Solubility

WLOGP
3.96
MLOGP
3.5
XLogP3
3.5
Consensus LogP
3.65
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.1
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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