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CAS 120638-55-3 Bromfenac Sodium Sesquihydrate molecular structure lightbox
CAS RN: 120638-55-3

Bromfenac Sodium Sesquihydrate

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Batchno.20250606 5g In stock Tianjin Inquiry
  • Product code: starshine_CAS120638-55-3
  • Purity/Analytical Methods: >99.0%
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120638-55-3 / disodium;bis(2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate);trihydrate

bromfenac sodium salt | Bromfenac sodium anhydrous | Benzeneacetic acid, 2-amino-3-(4-bromobenzoyl)-, monosodium salt

Standard CAS: 120638-55-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
120638-55-3
Multi CAS
Yes
Molecular Formula
C30H28Br2N2Na2O9
Molecular Weight
766.300000
Exact Mass
765.993640
SMILES
C1=CC(=C(C(=C1)C(=O)C2=CC=C(C=C2)Br)N)CC(=O)[O-].C1=CC(=C(C(=C1)C(=O)C2=CC=C(C=C2)Br)N)CC(=O)[O-].O.O.O.[Na+].[Na+]
InChI
InChI=1S/2C15H12BrNO3.2Na.3H2O/c2*16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;;;;;/h2*1-7H,8,17H2,(H,18,19);;;3*1H2/q;;2*+1;;;/p-2
InChIKey
PPOSVVJOVKVBPW-UHFFFAOYSA-L
Synonyms
bromfenac sodium salt Bromfenac sodium anhydrous Benzeneacetic acid, 2-amino-3-(4-bromobenzoyl)-, monosodium salt 9X8YF771OU CHEBI:140536

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
24
Fraction Csp3
0.07
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
2
Molar refractivity
165.12
TPSA
260.94

LogP / Solubility

WLOGP
-5.36
MLOGP
-4.65
XLogP3
-5.36
Consensus LogP
-5.12
Log S (ESOL)
-1.08
Class (ESOL)
Soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.16
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-11.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

Safety & Transport

Pictogram(s)
Environmental Hazard Acute Toxic Health Hazard
Signal
Warning Danger
GHS Hazard Statements
H400 (97.5%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral] H360 (33.3%): May damage fertility or the unborn child [Danger Reproductive toxicity] H371 (33.3%): May cause damage to organs [Warning Specific target organ toxicity, single exposure] H372 (100%): Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P273, P391, and P501 P203, P260, P264, P270, P273, P280, P301+P316, P308+P316, P318, P319, P321, P330, P391, P405, and P501

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