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CAS 1272745-97-7 1H-INDEN-1-AMINE, 5-BROMO-6-FLUORO-2,3-DIHYDRO-, (1S)- molecular structure lightbox
CAS RN: 1272745-97-7

1H-INDEN-1-AMINE, 5-BROMO-6-FLUORO-2,3-DIHYDRO-, (1S)-

  • Product code: SSC-034752
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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: 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 1272745-97-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1272745-97-7 / (1S)-5-bromo-6-fluoro-2,3-dihydro-1H-inden-1-amine

Standard CAS: 1272745-97-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1272745-97-7
Multi CAS
No
Molecular Formula
C9H9BrFN
Molecular Weight
230.080000
Exact Mass
228.990240
SMILES
C1CC2=CC(=C(C=C2[C@H]1N)F)Br
InChI
InChI=1S/C9H9BrFN/c10-7-3-5-1-2-9(12)6(5)4-8(7)11/h3-4,9H,1-2,12H2/t9-/m0/s1
InChIKey
PAIDTQZFFGGOMH-VIFPVBQESA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
1
H-bond donors
1
Molar refractivity
49.35
TPSA
26.02

LogP / Solubility

WLOGP
2.53
MLOGP
2.23
XLogP3
2
Consensus LogP
2.25
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.26
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)
-2.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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