CAS 868733-96-4 TERT-BUTYL 4-CHLORO-3-IODOPYRIDIN-2-YLCARBAMATE molecular structure

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CAS RN: 868733-96-4

TERT-BUTYL 4-CHLORO-3-IODOPYRIDIN-2-YLCARBAMATE

Product code: SSC-196189

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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: ＞97%
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 868733-96-4
Pack Size	Recorded Purity	Available Qty	Ship From	Inquiry
1g	＞97%	0 Out of Stock	Beijing	Inquiry

868733-96-4 / tert-butyl N-(4-chloro-3-iodo-2-pyridinyl)carbamate

Standard CAS: 868733-96-4 Multi CAS: Yes

Basic Information Computed Properties

Basic Information

CAS

868733-96-4

Multi CAS

Yes

Molecular Formula

C11H12LiN2O2

Molecular Weight

354.570000

Exact Mass

353.963200

InChI

InChI=1S/C10H12ClIN2O2/c1-10(2,3)16-9(15)14-8-7(12)6(11)4-5-13-8/h4-5H,1-3H3,(H,13,14,15)

InChIKey

ZLCXGKTUUXLBNT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.4

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

71.82

TPSA

51.22

LogP / Solubility

WLOGP

3.69

MLOGP

3.26

XLogP3

Consensus LogP

3.32

Log S (ESOL)

-4.57

Class (ESOL)

Slightly soluble

Log S (Ali)

-5.13

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-5.14

Class (SILICOS-IT)

Slightly soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Yes

Log Kp (skin permeation)

-2.27

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

1.5

TERT-BUTYL 4-CHLORO-3-IODOPYRIDIN-2-YLCARBAMATE

Historical Supply Reference

Reference Pack Sizes

868733-96-4 / tert-butyl N-(4-chloro-3-iodo-2-pyridinyl)carbamate

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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