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CAS 119879-90-2 5-Benzyloxy-2-broMoaniline molecular structure lightbox
CAS RN: 119879-90-2

5-Benzyloxy-2-broMoaniline

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Batchno.20260308 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS119879-90-2
  • Purity/Analytical Methods: >99.0%
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119879-90-2 / 2-bromo-5-phenylmethoxyaniline

5-(Benzyloxy)-2-bromoaniline | DTXSID10451423 | RefChem:300225

Standard CAS: 119879-90-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
119879-90-2
Multi CAS
No
Molecular Formula
C13H12BrNO
Molecular Weight
278.140000
Exact Mass
277.010230
SMILES
C1=CC=C(C=C1)COC2=CC(=C(C=C2)Br)N
InChI
InChI=1S/C13H12BrNO/c14-12-7-6-11(8-13(12)15)16-9-10-4-2-1-3-5-10/h1-8H,9,15H2
InChIKey
RTDSBDMPNWSMTH-UHFFFAOYSA-N
Synonyms
5-(Benzyloxy)-2-bromoaniline DTXSID10451423 RefChem:300225 DTXCID00402242 5-Benzyloxy-2-bromoaniline

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
69.33
TPSA
35.25

LogP / Solubility

WLOGP
3.61
MLOGP
3.19
XLogP3
3.4
Consensus LogP
3.4
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.82
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.85

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

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