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CAS 610300-00-0 Octanoic acid, 3-aMino-5-Methyl-, hydrochloride (1:1), (3S,5R)- molecular structure lightbox
CAS RN: 610300-00-0

Octanoic acid, 3-aMino-5-Methyl-, hydrochloride (1:1), (3S,5R)-

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251119 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS610300-00-0
  • Purity/Analytical Methods: >99.0%
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610300-00-0 / (3S,5R)-3-amino-5-methyloctanoic acid;hydrochloride

Standard CAS: 610300-00-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
610300-00-0
Multi CAS
Yes
Molecular Formula
C9H20CLNO2
Molecular Weight
209.710000
Exact Mass
209.118257
InChI
InChI=1S/C9H19NO2.ClH/c1-3-4-7(2)5-8(10)6-9(11)12;/h7-8H,3-6,10H2,1-2H3,(H,11,12);1H/t7-,8+;/m1./s1
InChIKey
CFMZXQJDAJXNHS-WLYNEOFISA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.89
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
56.17
TPSA
63.32

LogP / Solubility

WLOGP
2.04
MLOGP
1.79
XLogP3
2.04
Consensus LogP
1.96
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.43
Class (SILICOS-IT)
Poorly 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)
-2.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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