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CAS 10314-06-4 1-(2-PhthaliMidobutanoyl)chloride molecular structure lightbox
CAS RN: 10314-06-4

1-(2-PhthaliMidobutanoyl)chloride

  • Product code: SSC-004564
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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 10314-06-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

10314-06-4 / 4-(1,3-dioxoisoindol-2-yl)butanoyl chloride

1-(2-Phthalimidobutyryl)chloride | 4-(1,3-dioxoisoindolin-2-yl)butanoyl chloride | N-(4-Chloro-4-oxobutyl)phthalimide

Standard CAS: 10314-06-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
10314-06-4
Multi CAS
Yes
Molecular Formula
C12H10ClNO3
Molecular Weight
251.660000
Exact Mass
251.034921
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCCC(=O)Cl
InChI
InChI=1S/C12H10ClNO3/c13-10(15)6-3-7-14-11(16)8-4-1-2-5-9(8)12(14)17/h1-2,4-5H,3,6-7H2
InChIKey
STXHPGKNMJVJKL-UHFFFAOYSA-N
Synonyms
1-(2-Phthalimidobutyryl)chloride 4-(1,3-dioxoisoindolin-2-yl)butanoyl chloride N-(4-Chloro-4-oxobutyl)phthalimide 4-(1,3-dioxoisoindol-2-yl)butanoyl chloride 1-(2-PhthaliMidobutanoyl)chloride

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
61.9
TPSA
54.45

LogP / Solubility

WLOGP
1.83
MLOGP
1.62
XLogP3
2.3
Consensus LogP
1.92
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.29
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501

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