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CAS 100655-27-4 2-(Dimethylamino)-5-formylbenzonitrile molecular structure lightbox
CAS RN: 100655-27-4

2-(Dimethylamino)-5-formylbenzonitrile

  • Product code: SSC-001329
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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: 5g
  • 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 100655-27-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

100655-27-4 / 2-(dimethylamino)-5-formylbenzonitrile

2-(dimethylamino)-5-formylbenzonitrile | Benzonitrile, 2-(dimethylamino)-5-formyl- | MFCD01313826

Standard CAS: 100655-27-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100655-27-4
Multi CAS
No
Molecular Formula
C10H10N2O
Molecular Weight
174.200000
Exact Mass
174.079313
SMILES
CN(C)C1=C(C=C(C=C1)C=O)C#N
InChI
InChI=1S/C10H10N2O/c1-12(2)10-4-3-8(7-13)5-9(10)6-11/h3-5,7H,1-2H3
InChIKey
QFGBDJDMBCDTFM-UHFFFAOYSA-N
Synonyms
2-(dimethylamino)-5-formylbenzonitrile Benzonitrile, 2-(dimethylamino)-5-formyl- MFCD01313826 2-(Dimethylamino)-5-formylbenzonitrile 95+% SCHEMBL6185779

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
50.87
TPSA
44.1

LogP / Solubility

WLOGP
1.44
MLOGP
1.26
XLogP3
1.2
Consensus LogP
1.3
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.22
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.76

Drug-likeness / Medicinal Chemistry

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

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