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CAS 1199-07-1 3-methyl-1-benzofuran-2-carbaldehyde(SALTDATA: FREE) molecular structure lightbox
CAS RN: 1199-07-1

3-methyl-1-benzofuran-2-carbaldehyde(SALTDATA: FREE)

  • Product code: SSC-020680
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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: ≥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 1199-07-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

1199-07-1 / 3-methyl-1-benzofuran-2-carbaldehyde

2-Benzofurancarboxaldehyde, 3-methyl- | DTXSID40152613 | RefChem:256322

Standard CAS: 1199-07-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1199-07-1
Multi CAS
No
Molecular Formula
C10H8O2
Molecular Weight
160.170000
Exact Mass
160.052429
SMILES
CC1=C(OC2=CC=CC=C12)C=O
InChI
InChI=1S/C10H8O2/c1-7-8-4-2-3-5-9(8)12-10(7)6-11/h2-6H,1H3
InChIKey
UBJKHRKGYBTDIA-UHFFFAOYSA-N
Synonyms
2-Benzofurancarboxaldehyde, 3-methyl- DTXSID40152613 RefChem:256322 DTXCID0075104 3-Methylbenzofuran-2-carbaldehyde

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
46.34
TPSA
30.21

LogP / Solubility

WLOGP
2.55
MLOGP
2.24
XLogP3
2.5
Consensus LogP
2.43
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.88

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

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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