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 | Beijing | Inquiry |
1187836-86-7 / (2-bromo-5-methyl-1,3-thiazol-4-yl)methanol
(2-Bromo-5-methylthiazol-4-yl)methanol | (2-bromo-5-methyl-1,3-thiazol-4-yl)methanol | MFCD20039163
Basic Information
CAS
1187836-86-7
Multi CAS
No
Molecular Formula
C5H6BrNOS
Molecular Weight
208.080000
Exact Mass
206.935350
SMILES
CC1=C(N=C(S1)Br)CO
InChI
InChI=1S/C5H6BrNOS/c1-3-4(2-8)7-5(6)9-3/h8H,2H2,1H3
InChIKey
MQMFHTSXMPGVBI-UHFFFAOYSA-N
Synonyms
(2-Bromo-5-methylthiazol-4-yl)methanol
(2-bromo-5-methyl-1,3-thiazol-4-yl)methanol
MFCD20039163
SCHEMBL1198830
MQMFHTSXMPGVBI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
40.47
TPSA
33.12
LogP / Solubility
WLOGP
1.71
MLOGP
1.5
XLogP3
1.5
Consensus LogP
1.57
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
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)
-2.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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