CAS RN: 1001413-46-2
C-(2-Bromo-thiazol-5-yl)-methylamine
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-000535
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 | Hong Kong | Inquiry |
1001413-46-2 / (2-bromo-1,3-thiazol-5-yl)methanamine;hydrochloride
(2-Bromothiazol-5-yl)methanamine | (2-bromo-1,3-thiazol-5-yl)methanamine | 5-Thiazolemethanamine, 2-bromo-
Basic Information
CAS
1001413-46-2
Multi CAS
Yes
Molecular Formula
C4H6BrClN2S
Molecular Weight
229.530000
Exact Mass
227.912360
SMILES
C1=C(SC(=N1)Br)CN.Cl
InChI
InChI=1S/C4H5BrN2S.ClH/c5-4-7-2-3(1-6)8-4;/h2H,1,6H2;1H
InChIKey
NKRZXJJIHNKMKK-UHFFFAOYSA-N
Synonyms
(2-Bromothiazol-5-yl)methanamine
(2-bromo-1,3-thiazol-5-yl)methanamine
5-Thiazolemethanamine, 2-bromo-
MFCD07368377
2-bromo-5-aminomethyl-thiazole hydrochloride
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.95
TPSA
38.91
LogP / Solubility
WLOGP
1.79
MLOGP
1.58
XLogP3
1.79
Consensus LogP
1.72
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
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)
-2.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
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]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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