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CAS 260559-52-2 (4-CHLORO-2-FORMYL-PHENYL)-CARBAMIC ACID TERT-BUTYL ESTER molecular structure lightbox
CAS RN: 260559-52-2

(4-CHLORO-2-FORMYL-PHENYL)-CARBAMIC ACID TERT-BUTYL ESTER

  • Product code: SSC-122901
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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 260559-52-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

260559-52-2 / tert-butyl N-(4-chloro-2-formylphenyl)carbamate

Standard CAS: 260559-52-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
260559-52-2
Multi CAS
No
Molecular Formula
C12H14ClNO3
Molecular Weight
255.700000
Exact Mass
255.066221
SMILES
CC(C)(C)OC(=O)NC1=C(C=C(C=C1)Cl)C=O
InChI
InChI=1S/C12H14ClNO3/c1-12(2,3)17-11(16)14-10-5-4-9(13)6-8(10)7-15/h4-7H,1-3H3,(H,14,16)
InChIKey
JWVMHZGCQHJZFQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
66.7
TPSA
55.4

LogP / Solubility

WLOGP
3.5
MLOGP
3.09
XLogP3
3.1
Consensus LogP
3.23
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.47
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)
-1.8

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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