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CAS 99646-81-8 Benzaldehyde, 2-amino-6-methyl- molecular structure lightbox
CAS RN: 99646-81-8

Benzaldehyde, 2-amino-6-methyl-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260320 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS99646-81-8
  • Purity/Analytical Methods: >99.0%
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99646-81-8 / 2-amino-6-methylbenzaldehyde

Standard CAS: 99646-81-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
99646-81-8
Multi CAS
No
Molecular Formula
C8H9NO
Molecular Weight
135.160000
Exact Mass
135.068414
InChI
InChI=1S/C8H9NO/c1-6-3-2-4-8(9)7(6)5-10/h2-5H,9H2,1H3
InChIKey
FETAMGUXMBZISE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
40.98
TPSA
43.09

LogP / Solubility

WLOGP
1.39
MLOGP
1.22
XLogP3
1.6
Consensus LogP
1.4
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-1.67
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.81
Class (SILICOS-IT)
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)
-2.56

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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