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CAS 1029714-85-9 2-Chloro-3-(quinolin-6-yl)propanal molecular structure lightbox
CAS RN: 1029714-85-9

2-Chloro-3-(quinolin-6-yl)propanal

  • Product code: SSC-004331
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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 1029714-85-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1029714-85-9 / 2-chloro-3-quinolin-6-ylpropanal

2-Chloro-3-(quinolin-6-yl)propanal | 2-chloro-3-quinolin-6-ylpropanal | 2-chloro-3-quinolin-6-yl-propionaldehyde

Standard CAS: 1029714-85-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1029714-85-9
Multi CAS
No
Molecular Formula
C12H10ClNO
Molecular Weight
219.660000
Exact Mass
219.045092
SMILES
C1=CC2=C(C=CC(=C2)CC(C=O)Cl)N=C1
InChI
InChI=1S/C12H10ClNO/c13-11(8-15)7-9-3-4-12-10(6-9)2-1-5-14-12/h1-6,8,11H,7H2
InChIKey
KRKHRJAAILLRNE-UHFFFAOYSA-N
Synonyms
2-Chloro-3-(quinolin-6-yl)propanal 2-chloro-3-quinolin-6-ylpropanal 2-chloro-3-quinolin-6-yl-propionaldehyde SCHEMBL1163446 DTXSID30726983

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
61.15
TPSA
29.96

LogP / Solubility

WLOGP
2.58
MLOGP
2.28
XLogP3
2.6
Consensus LogP
2.49
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.23

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
2

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