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CAS 1307991-87-2 (3S)-3-amino-3-(3-chlorophenyl)propanamide molecular structure lightbox
CAS RN: 1307991-87-2

(3S)-3-amino-3-(3-chlorophenyl)propanamide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250220 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1307991-87-2
  • Purity/Analytical Methods: >99.0%
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1307991-87-2 / (3S)-3-amino-3-(3-chlorophenyl)propanamide

Standard CAS: 1307991-87-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1307991-87-2
Multi CAS
No
Molecular Formula
C9H11ClN2O
Molecular Weight
198.650000
Exact Mass
198.055991
SMILES
C1=CC(=CC(=C1)Cl)[C@H](CC(=O)N)N
InChI
InChI=1S/C9H11ClN2O/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H2,12,13)/t8-/m0/s1
InChIKey
RTPKAWXRWXENEJ-QMMMGPOBSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
52.19
TPSA
69.11

LogP / Solubility

WLOGP
1.22
MLOGP
1.07
XLogP3
0.3
Consensus LogP
0.86
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.32
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)
-3.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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