[email protected]
CAS 1086429-88-0 2-broMo-3-(hydroxyMethyl)benzonitrile molecular structure lightbox
CAS RN: 1086429-88-0

2-broMo-3-(hydroxyMethyl)benzonitrile

  • Product code: SSC-009957
GET A QUOTE
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
Request Bulk Quote

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 1086429-88-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1086429-88-0 / 2-bromo-3-(hydroxymethyl)benzonitrile

2-bromo-3-(hydroxymethyl)benzonitrile | MFCD18206375 | SCHEMBL16953352

Standard CAS: 1086429-88-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1086429-88-0
Multi CAS
Yes
Molecular Formula
C8H6BrNO
Molecular Weight
212.040000
Exact Mass
210.963280
SMILES
C1=CC(=C(C(=C1)C#N)Br)CO
InChI
InChI=1S/C8H6BrNO/c9-8-6(4-10)2-1-3-7(8)5-11/h1-3,11H,5H2
InChIKey
CWLVWDFXEGFJSM-UHFFFAOYSA-N
Synonyms
2-bromo-3-(hydroxymethyl)benzonitrile MFCD18206375 SCHEMBL16953352 SCHEMBL16953355 SCHEMBL31200838

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.78
TPSA
44.02

LogP / Solubility

WLOGP
1.81
MLOGP
1.6
XLogP3
1.4
Consensus LogP
1.6
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
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)
-2.73

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us