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CAS 1082040-45-6 5-Bromo-3-methoxy-2-methylaniline molecular structure lightbox
CAS RN: 1082040-45-6

5-Bromo-3-methoxy-2-methylaniline

  • Product code: SSC-009417
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1082040-45-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry

1082040-45-6 / 5-bromo-3-methoxy-2-methylaniline

5-bromo-3-methoxy-2-methylaniline | MFCD11845446 | SCHEMBL2921387

Standard CAS: 1082040-45-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1082040-45-6
Multi CAS
Yes
Molecular Formula
C8H10BrNO
Molecular Weight
216.070000
Exact Mass
214.994580
SMILES
CC1=C(C=C(C=C1OC)Br)N
InChI
InChI=1S/C8H10BrNO/c1-5-7(10)3-6(9)4-8(5)11-2/h3-4H,10H2,1-2H3
InChIKey
CSQIETQHZSHSIA-UHFFFAOYSA-N
Synonyms
5-bromo-3-methoxy-2-methylaniline MFCD11845446 SCHEMBL2921387 CSQIETQHZSHSIA-UHFFFAOYSA-N DTXSID201287029

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.84
TPSA
35.25

LogP / Solubility

WLOGP
2.35
MLOGP
2.07
XLogP3
2.3
Consensus LogP
2.24
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.13
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)
-2.37

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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