CAS RN: 1205515-06-5
3-BroMo-5-(hydroxyMethyl)benzonitrile
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260105 | 100mg / 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1205515-06-5
- Purity/Analytical Methods: >99.0%
1205515-06-5 / 3-bromo-5-(hydroxymethyl)benzonitrile
3-Bromo-5-cyanobenzyl alcohol | RefChem:498881 | 813-284-3
Basic Information
CAS
1205515-06-5
Multi CAS
No
Molecular Formula
C8H6BrNO
Molecular Weight
212.040000
Exact Mass
210.963280
SMILES
C1=C(C=C(C=C1C#N)Br)CO
InChI
InChI=1S/C8H6BrNO/c9-8-2-6(4-10)1-7(3-8)5-11/h1-3,11H,5H2
InChIKey
NDZGRXPTEKVBMA-UHFFFAOYSA-N
Synonyms
3-Bromo-5-cyanobenzyl alcohol
RefChem:498881
813-284-3
3-Bromo-5-(hydroxymethyl)benzonitrile
3-Bromo-5-(hydroxymethyl)-benzonitrile
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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