CAS RN: 115-40-2
Bromocresol Purple
Product Availability
Choose a grade to view its available package options.
17 package records17 with current stock8 grade groups
- Product code: SSC-014683
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: 100g
- Available purity: 90%
- 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 |
|---|---|---|---|---|
| 100g | 90% | 0 Out of Stock | Shanghai | Inquiry |
115-40-2 / 2-bromo-4-[3-(3-bromo-4-hydroxy-5-methylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-6-methylphenol
Bromocresol purple | BROMCRESOL PURPLE | HSDB 7729
Basic Information
CAS
115-40-2
Multi CAS
Yes
Molecular Formula
C21H16Br2O5S
Molecular Weight
540.200000
Exact Mass
539.906470
SMILES
CC1=CC(=CC(=C1O)Br)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)C)O)Br
InChI
InChI=1S/C21H16Br2O5S/c1-11-7-13(9-16(22)19(11)24)21(14-8-12(2)20(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28-21/h3-10,24-25H,1-2H3
InChIKey
ABIUHPWEYMSGSR-UHFFFAOYSA-N
Synonyms
Bromocresol purple
BROMCRESOL PURPLE
HSDB 7729
DTXSID3059428
201C22C3EC
Physical Properties
Melting Point
241.5 °C
Physical Description
Odorless, pale-yellow to purple solid; Available as pure compound, monosodium salt, and dilute solutions; [CHEMINFO]
Appearance
Minute, slightly yellow crystals
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
18
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
115.68
TPSA
83.83
LogP / Solubility
WLOGP
5.25
MLOGP
4.66
XLogP3
5.1
Consensus LogP
5
Log S (ESOL)
-6.82
Class (ESOL)
Insoluble
Log S (Ali)
-7.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.77
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.29
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (93.1%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (93.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (92.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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