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CAS 1203684-61-0 6-broMo-4,4-diMethyl-1,2,3,4-tetrahydroisoquinoline hydrochloride molecular structure lightbox
CAS RN: 1203684-61-0

6-broMo-4,4-diMethyl-1,2,3,4-tetrahydroisoquinoline hydrochloride

  • Product code: SSC-021295
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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: 0.25g
  • 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 1203684-61-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

1203684-61-0 / 6-bromo-4,4-dimethyl-2,3-dihydro-1H-isoquinoline;hydrochloride

6-bromo-4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline hydrochloride | MFCD16618981 | 6-bromo-4,4-dimethyl-2,3-dihydro-1H-isoquinoline;hydrochloride

Standard CAS: 1203684-61-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1203684-61-0
Multi CAS
No
Molecular Formula
C11H15BrClN
Molecular Weight
276.600000
Exact Mass
275.007640
SMILES
CC1(CNCC2=C1C=C(C=C2)Br)C.Cl
InChI
InChI=1S/C11H14BrN.ClH/c1-11(2)7-13-6-8-3-4-9(12)5-10(8)11;/h3-5,13H,6-7H2,1-2H3;1H
InChIKey
PAJBLSRAXGBGRE-UHFFFAOYSA-N
Synonyms
6-bromo-4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline hydrochloride MFCD16618981 6-bromo-4,4-dimethyl-2,3-dihydro-1H-isoquinoline;hydrochloride 6-BROMO-4,4-DIMETHYL-2,3-DIHYDRO-1H-ISOQUINOLINE HYDROCHLORIDE SCHEMBL30098020

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.45
H-bond acceptors
1
H-bond donors
1
Molar refractivity
66.12
TPSA
12.03

LogP / Solubility

WLOGP
3.25
MLOGP
2.87
XLogP3
3.25
Consensus LogP
3.12
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.16
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)
-2.1

Drug-likeness / Medicinal Chemistry

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

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