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CAS 874-89-5 4-(HYDROXYMETHYL)BENZONITRILE molecular structure lightbox
CAS RN: 874-89-5

4-(HYDROXYMETHYL)BENZONITRILE

  • Product code: SSC-197299
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 10g, 25g, 100g
  • Available purity: ≥97%
  • Inventory rows with stock: 5
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 874-89-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 5 In Stock Beijing Inquiry
5g ≥97% 5 In Stock Shanghai Inquiry
10g ≥97% 5 In Stock Beijing Inquiry
25g ≥97% 5 In Stock Beijing Inquiry
100g ≥97% 3 In Stock Shenzhen Inquiry

874-89-5 / 4-(hydroxymethyl)benzonitrile

Standard CAS: 874-89-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
874-89-5
Multi CAS
Yes
Molecular Formula
C8H7NO
Molecular Weight
133.150000
Exact Mass
133.052764
InChI
InChI=1S/C8H7NO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,10H,6H2
InChIKey
XAASLEJRGFPHEV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
37.08
TPSA
44.02

LogP / Solubility

WLOGP
1.05
MLOGP
0.92
XLogP3
1.1
Consensus LogP
1.02
Log S (ESOL)
-1.71
Class (ESOL)
Soluble
Log S (Ali)
-1.41
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.52
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)
-2.79

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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