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CAS 1243279-74-4 3-Hydroxy-2-isopropylbenzonitrile molecular structure lightbox
CAS RN: 1243279-74-4

3-Hydroxy-2-isopropylbenzonitrile

  • Product code: SSC-028225
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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 1243279-74-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1243279-74-4 / 3-hydroxy-2-propan-2-ylbenzonitrile

Standard CAS: 1243279-74-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1243279-74-4
Multi CAS
No
Molecular Formula
C10H11NO
Molecular Weight
161.200000
Exact Mass
161.084064
SMILES
CC(C)C1=C(C=CC=C1O)C#N
InChI
InChI=1S/C10H11NO/c1-7(2)10-8(6-11)4-3-5-9(10)12/h3-5,7,12H,1-2H3
InChIKey
VDAAYDPVNDLKLN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.91
TPSA
44.02

LogP / Solubility

WLOGP
2.39
MLOGP
2.1
XLogP3
2.4
Consensus LogP
2.3
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
Class (SILICOS-IT)
Moderately 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)
-2.01

Drug-likeness / Medicinal Chemistry

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

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