CAS RN: 2102408-79-5
(5-bromo-1H-pyrazol-3-yl)methanol hydrochloride
- Product code: SSC-100017
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
2102408-79-5 / (3-bromo-1H-pyrazol-5-yl)methanol;hydrochloride
Basic Information
CAS
2102408-79-5
Multi CAS
No
Molecular Formula
C4H6BrClN2O
Molecular Weight
213.460000
Exact Mass
211.935200
SMILES
C1=C(NN=C1Br)CO.Cl
InChI
InChI=1S/C4H5BrN2O.ClH/c5-4-1-3(2-8)6-7-4;/h1,8H,2H2,(H,6,7);1H
InChIKey
GGDVAOQMMHLCOF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
39.46
TPSA
48.91
LogP / Solubility
WLOGP
1.09
MLOGP
0.96
XLogP3
1.09
Consensus LogP
1.05
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.09
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.07
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)
-3.25
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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