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CAS 127248-99-1 3-AMINO-BENZALDEHYDE HCL molecular structure lightbox
CAS RN: 127248-99-1

3-AMINO-BENZALDEHYDE HCL

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250403 100mg / 250mg / 1g / 5g Confirm by inquiry Shandong 8-10 business days Inquiry
  • Product code: starshine_CAS127248-99-1
  • Purity/Analytical Methods: >99.0%
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127248-99-1 / 3-aminobenzaldehyde;hydrochloride

Standard CAS: 127248-99-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
127248-99-1
Multi CAS
No
Molecular Formula
C7H8ClNO
Molecular Weight
157.600000
Exact Mass
157.029442
SMILES
C1=CC(=CC(=C1)N)C=O.Cl
InChI
InChI=1S/C7H7NO.ClH/c8-7-3-1-2-6(4-7)5-9;/h1-5H,8H2;1H
InChIKey
NEJGVPCLWKFJJL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
43.49
TPSA
43.09

LogP / Solubility

WLOGP
1.5
MLOGP
1.32
XLogP3
1.5
Consensus LogP
1.44
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.94
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.05
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)
-2.61

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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