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CAS 31027-31-3 4-Isopropylphenyl isocyanate molecular structure lightbox
CAS RN: 31027-31-3

4-Isopropylphenyl isocyanate

  • Product code: SSC-136241
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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: 5g
  • 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 31027-31-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Beijing Inquiry

31027-31-3 / 1-isocyanato-4-propan-2-ylbenzene

Standard CAS: 31027-31-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
31027-31-3
Multi CAS
Yes
Molecular Formula
C10H11NO
Molecular Weight
161.200000
Exact Mass
161.084064
InChI
InChI=1S/C10H11NO/c1-8(2)9-3-5-10(6-4-9)11-7-12/h3-6,8H,1-2H3
InChIKey
PJVRNNRZWASOIT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
48.31
TPSA
29.43

LogP / Solubility

WLOGP
2.78
MLOGP
2.44
XLogP3
3.8
Consensus LogP
3.01
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.25
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.73

Drug-likeness / Medicinal Chemistry

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

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