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CAS 1402805-31-5 (S)-3-AMinoheptan-1-ol hydrochloride molecular structure lightbox
CAS RN: 1402805-31-5

(S)-3-AMinoheptan-1-ol hydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251213 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1402805-31-5
  • Purity/Analytical Methods: >99.0%
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1402805-31-5 / (3S)-3-aminoheptan-1-ol;hydrochloride

Standard CAS: 1402805-31-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1402805-31-5
Multi CAS
No
Molecular Formula
C7H18ClNO
Molecular Weight
167.680000
Exact Mass
167.107692
SMILES
CCCC[C@@H](CCO)N.Cl
InChI
InChI=1S/C7H17NO.ClH/c1-2-3-4-7(8)5-6-9;/h7,9H,2-6,8H2,1H3;1H/t7-;/m0./s1
InChIKey
XMYBSLKMJOGNKO-FJXQXJEOSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
1
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
46.45
TPSA
46.25

LogP / Solubility

WLOGP
1.31
MLOGP
1.15
XLogP3
1.31
Consensus LogP
1.26
Log S (ESOL)
-1.37
Class (ESOL)
Soluble
Log S (Ali)
-1.88
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.44
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)
-2.81

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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