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CAS 552331-12-1 N-Boc-6-broMoisoquinolin-1-aMine molecular structure lightbox
CAS RN: 552331-12-1

N-Boc-6-broMoisoquinolin-1-aMine

  • Product code: starshine_CAS552331-12-1
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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, 0.25g, 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 552331-12-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g 95%+ 0 Out of Stock Beijing Inquiry
0.25g 95%+ 0 Out of Stock Beijing Inquiry
1g 95%+ 0 Out of Stock Beijing Inquiry

552331-12-1 / tert-butyl N-(6-bromoisoquinolin-1-yl)carbamate

Standard CAS: 552331-12-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
552331-12-1
Multi CAS
No
Molecular Formula
BC14H15O2Rn2
Molecular Weight
323.180000
Exact Mass
322.031690
InChI
InChI=1S/C14H15BrN2O2/c1-14(2,3)19-13(18)17-12-11-5-4-10(15)8-9(11)6-7-16-12/h4-8H,1-3H3,(H,16,17,18)
InChIKey
RBQZLNFQLLUPBG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
79.3
TPSA
51.22

LogP / Solubility

WLOGP
4.34
MLOGP
3.84
XLogP3
3.7
Consensus LogP
3.96
Log S (ESOL)
-4.9
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.49
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.61

Drug-likeness / Medicinal Chemistry

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

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