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CAS 1259223-99-8 4-(1-(tert-butoxycarbonylaMino)cyclobutyl)benzoic acid molecular structure lightbox
CAS RN: 1259223-99-8

4-(1-(tert-butoxycarbonylaMino)cyclobutyl)benzoic acid

  • Product code: SSC-031294
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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 1259223-99-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >95% 0 Out of Stock Shenzhen Inquiry

1259223-99-8 / 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]benzoic acid

Standard CAS: 1259223-99-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1259223-99-8
Multi CAS
No
Molecular Formula
C16H21NO4
Molecular Weight
291.340000
Exact Mass
291.147058
SMILES
CC(C)(C)OC(=O)NC1(CCC1)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C16H21NO4/c1-15(2,3)21-14(20)17-16(9-4-10-16)12-7-5-11(6-8-12)13(18)19/h5-8H,4,9-10H2,1-3H3,(H,17,20)(H,18,19)
InChIKey
LBWLDNNHMLBBFK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
78.3
TPSA
75.63

LogP / Solubility

WLOGP
3.29
MLOGP
2.91
XLogP3
2.7
Consensus LogP
2.97
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.64
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)
-2.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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