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CAS 180146-52-5 Carbamic acid, [1-(3-aminophenyl)cyclobutyl]-, 1,1-dimethylethyl ester (9CI) molecular structure lightbox
CAS RN: 180146-52-5

Carbamic acid, [1-(3-aminophenyl)cyclobutyl]-, 1,1-dimethylethyl ester (9CI)

  • Product code: SSC-080523
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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 180146-52-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

180146-52-5 / tert-butyl N-[1-(3-aminophenyl)cyclobutyl]carbamate

Standard CAS: 180146-52-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
180146-52-5
Multi CAS
No
Molecular Formula
C15H22N2O2
Molecular Weight
262.350000
Exact Mass
262.168128
SMILES
CC(C)(C)OC(=O)NC1(CCC1)C2=CC(=CC=C2)N
InChI
InChI=1S/C15H22N2O2/c1-14(2,3)19-13(18)17-15(8-5-9-15)11-6-4-7-12(16)10-11/h4,6-7,10H,5,8-9,16H2,1-3H3,(H,17,18)
InChIKey
JAELPCLFLCIGOE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
75.75
TPSA
64.35

LogP / Solubility

WLOGP
3.17
MLOGP
2.8
XLogP3
2.4
Consensus LogP
2.79
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.24
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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