CAS RN: 19552-10-4
4-BROMOBENZYL MERCAPTAN
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: starshine_CAS19552-10-4
- Purity/Analytical Methods: >99.0%
19552-10-4 / (4-bromophenyl)methanethiol
Basic Information
CAS
19552-10-4
Multi CAS
No
Molecular Formula
C7H7BrS
Molecular Weight
203.100000
Exact Mass
201.945180
SMILES
C1=CC(=CC=C1CS)Br
InChI
InChI=1S/C7H7BrS/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2
InChIKey
CUCKXDPCCYHFMQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
46.83
TPSA
1.0000
LogP / Solubility
WLOGP
2.88
MLOGP
2.53
XLogP3
2.9
Consensus LogP
2.77
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
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)
-1.91
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)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (85.7%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (71.4%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (71.4%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Customers Also Viewed
-
1-Piperazinecarboxylic acid, 4-(aminothioxomethyl)-, ethyl ester
- CAS RN: 19553-02-7
- Product Code: SSC-092216
-
DISIALOGANGLIOSIDE GD1B 2NA
- CAS RN: 19553-76-5
- Product Code: starshine_CAS19553-76-5
- Purity/Analytical method: >99.0%
-
3-Dehydroxy-3-oxo-4,5-dihydro OxazepaM
- CAS RN: 19554-95-1
- Product Code: starshine_CAS19554-95-1
- Purity/Analytical method: >99.0%
-
(1r,3r,5r,7r)-2-oxa-6-azaadaMantane
- CAS RN: 19557-29-0
- Product Code: starshine_CAS19557-29-0
- Purity/Analytical method: >99.0%
-
PIROMIDIC ACID
- CAS RN: 19562-30-2
- Product Code: starshine_CAS19562-30-2
- Purity/Analytical method: >99.0%
-
