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CAS 1081143-33-0 2-[[2-(6-bromoindol-1-yl)acetyl]amino]acetic acid molecular structure lightbox
CAS RN: 1081143-33-0

2-[[2-(6-bromoindol-1-yl)acetyl]amino]acetic acid

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Batchno.20250203 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1081143-33-0
  • Purity/Analytical Methods: >99.0%
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1081143-33-0 / 2-[[2-(6-bromoindol-1-yl)acetyl]amino]acetic acid

2-[2-(6-bromo-1H-indol-1-yl)acetamido]acetic acid | 2-(2-(6-bromo-1H-indol-1-yl)acetamido)acetic acid | RefChem:453024

Standard CAS: 1081143-33-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1081143-33-0
Multi CAS
No
Molecular Formula
C12H11BrN2O3
Molecular Weight
311.130000
Exact Mass
309.995300
SMILES
C1=CC(=CC2=C1C=CN2CC(=O)NCC(=O)O)Br
InChI
InChI=1S/C12H11BrN2O3/c13-9-2-1-8-3-4-15(10(8)5-9)7-11(16)14-6-12(17)18/h1-5H,6-7H2,(H,14,16)(H,17,18)
InChIKey
CWLHYPMSORHOPU-UHFFFAOYSA-N
Synonyms
2-[2-(6-bromo-1H-indol-1-yl)acetamido]acetic acid 2-(2-(6-bromo-1H-indol-1-yl)acetamido)acetic acid RefChem:453024 968-731-6 N-[(6-bromo-1H-indol-1-yl)acetyl]glycine

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
70.28
TPSA
71.33

LogP / Solubility

WLOGP
1.6
MLOGP
1.43
XLogP3
1.7
Consensus LogP
1.58
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.27
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
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.48

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): 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 (100%): 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

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