Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 5g, 10g, 25g, 1g, 100g, 500g, 1000g
- Available purity: >98%
- Inventory rows with stock: 6
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | >98% | 5 In Stock | Shanghai | Inquiry |
| 10g | >98% | 5 In Stock | Hong Kong | Inquiry |
| 25g | >98% | 5 In Stock | Shanghai | Inquiry |
| 1g | >98% | 2 In Stock | Shenzhen | Inquiry |
| 100g | >98% | 2 In Stock | Beijing | Inquiry |
| 500g | >98% | 1 In Stock | Shanghai | Inquiry |
| 1000g | >98% | 0 Out of Stock | Shanghai | Inquiry |
1000342-11-9 / methyl 3-amino-5-bromo-2-methylbenzoate
Methyl 3-amino-5-bromo-2-methylbenzoate | 1000342-11-9 | DTXSID10646615
Basic Information
CAS
1000342-11-9
Multi CAS
Yes
Molecular Formula
C9H10BrNO2
Molecular Weight
244.080000
Exact Mass
242.989490
SMILES
CC1=C(C=C(C=C1N)Br)C(=O)OC
InChI
InChI=1S/C9H10BrNO2/c1-5-7(9(12)13-2)3-6(10)4-8(5)11/h3-4H,11H2,1-2H3
InChIKey
NMLOSXSDLWFBKT-UHFFFAOYSA-N
Synonyms
Methyl 3-amino-5-bromo-2-methylbenzoate
1000342-11-9
DTXSID10646615
RefChem:354844
DTXCID20597366
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.63
TPSA
52.32
LogP / Solubility
WLOGP
2.13
MLOGP
1.88
XLogP3
2.1
Consensus LogP
2.04
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.13
Class (SILICOS-IT)
Poorly 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)
-2.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Acute Toxic
Irritant
Signal
Danger
GHS Hazard Statements
H301 (25%): Toxic if swallowed [Danger Acute toxicity, oral]
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (50%): 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+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
