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CAS 119916-05-1 METHYL 3-AMINO-4,6-DIBROMO-O-TOLUATE molecular structure lightbox
CAS RN: 119916-05-1

METHYL 3-AMINO-4,6-DIBROMO-O-TOLUATE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251027 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS119916-05-1
  • Purity/Analytical Methods: >99.0%
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119916-05-1 / methyl 3-amino-4,6-dibromo-2-methylbenzoate

METHYL 3-AMINO-4,6-DIBROMO-2-METHYLBENZOATE | Methyl 3-amino-4,6-dibromo-2-methyl-benzoate | DTXSID001261411

Standard CAS: 119916-05-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
119916-05-1
Multi CAS
No
Molecular Formula
C9H9Br2NO2
Molecular Weight
322.980000
Exact Mass
322.897950
SMILES
CC1=C(C(=CC(=C1N)Br)Br)C(=O)OC
InChI
InChI=1S/C9H9Br2NO2/c1-4-7(9(13)14-2)5(10)3-6(11)8(4)12/h3H,12H2,1-2H3
InChIKey
RIVNCZOVJBGLIT-UHFFFAOYSA-N
Synonyms
METHYL 3-AMINO-4,6-DIBROMO-2-METHYLBENZOATE Methyl 3-amino-4,6-dibromo-2-methyl-benzoate DTXSID001261411 EC 425-190-6 RefChem:815190

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.33
TPSA
52.32

LogP / Solubility

WLOGP
2.89
MLOGP
2.56
XLogP3
2.8
Consensus LogP
2.75
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.28
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Health Hazard Environmental Hazard
Signal
Warning
GHS Hazard Statements
H373 **: May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure] H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] H373: May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P260, P273, P319, P391, and P501

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