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CAS 227094-07-7 Benzonitrile, 4-(hydroxymethyl)-3-methyl- (9CI) molecular structure lightbox
CAS RN: 227094-07-7

Benzonitrile, 4-(hydroxymethyl)-3-methyl- (9CI)

  • Product code: SSC-110738
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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 227094-07-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

227094-07-7 / 4-(hydroxymethyl)-3-methylbenzonitrile

Standard CAS: 227094-07-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
227094-07-7
Multi CAS
No
Molecular Formula
C9H9NO
Molecular Weight
147.170000
Exact Mass
147.068414
SMILES
CC1=C(C=CC(=C1)C#N)CO
InChI
InChI=1S/C9H9NO/c1-7-4-8(5-10)2-3-9(7)6-11/h2-4,11H,6H2,1H3
InChIKey
FWFZOFOJIGRTLM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
41.82
TPSA
44.02

LogP / Solubility

WLOGP
1.36
MLOGP
1.19
XLogP3
1.1
Consensus LogP
1.22
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-1.75
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.86
Class (SILICOS-IT)
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)
-2.65

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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