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CAS 1172392-47-0 6-BROMO-3,4-DIHYDRO-2,2-DIMETHYL-2H-CHROMEN-4-AMINE HCL molecular structure lightbox
CAS RN: 1172392-47-0

6-BROMO-3,4-DIHYDRO-2,2-DIMETHYL-2H-CHROMEN-4-AMINE HCL

  • Product code: SSC-017112
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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: ＞97%
  • 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 1172392-47-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1172392-47-0 / 6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-amine;hydrochloride

6-bromo-2,2-dimethylchroman-4-amine hydrochloride | MFCD09878718 | 6-Bromo-3,4-dihydro-2,2-dimethyl-2H-chroman-4-amine hydrochloride

Standard CAS: 1172392-47-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1172392-47-0
Multi CAS
No
Molecular Formula
C11H15BrClNO
Molecular Weight
292.600000
Exact Mass
291.002550
SMILES
CC1(CC(C2=C(O1)C=CC(=C2)Br)N)C.Cl
InChI
InChI=1S/C11H14BrNO.ClH/c1-11(2)6-9(13)8-5-7(12)3-4-10(8)14-11;/h3-5,9H,6,13H2,1-2H3;1H
InChIKey
UIVFUYJBHZSULZ-UHFFFAOYSA-N
Synonyms
6-bromo-2,2-dimethylchroman-4-amine hydrochloride MFCD09878718 6-Bromo-3,4-dihydro-2,2-dimethyl-2H-chroman-4-amine hydrochloride 6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-amine;hydrochloride SC2761

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.45
H-bond acceptors
2
H-bond donors
1
Molar refractivity
67.64
TPSA
35.25

LogP / Solubility

WLOGP
3.43
MLOGP
3.03
XLogP3
3.43
Consensus LogP
3.3
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.41
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.07

Drug-likeness / Medicinal Chemistry

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

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