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CAS 116640-16-5 (S)-tert-butyl 1-hydroxyhexan-2-ylcarbaMate molecular structure lightbox
CAS RN: 116640-16-5

(S)-tert-butyl 1-hydroxyhexan-2-ylcarbaMate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260308 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS116640-16-5
  • Purity/Analytical Methods: >99.0%
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116640-16-5 / tert-butyl N-[(2S)-1-hydroxyhexan-2-yl]carbamate

N-Boc-DL-2-amino-1-hexanol | RefChem:829334 | 624-027-8

Standard CAS: 116640-16-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
116640-16-5
Multi CAS
Yes
Molecular Formula
C11H23NO3
Molecular Weight
217.310000
Exact Mass
217.167794
SMILES
CCCC[C@@H](CO)NC(=O)OC(C)(C)C
InChI
InChI=1S/C11H23NO3/c1-5-6-7-9(8-13)12-10(14)15-11(2,3)4/h9,13H,5-8H2,1-4H3,(H,12,14)/t9-/m0/s1
InChIKey
KCKPPJXOWKJHDP-VIFPVBQESA-N
Synonyms
N-Boc-DL-2-amino-1-hexanol RefChem:829334 624-027-8 tert-Butyl (1-hydroxyhexan-2-yl)carbamate TERT-BUTYL N-(1-HYDROXYHEXAN-2-YL)CARBAMATE

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.91
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
59.77
TPSA
58.56

LogP / Solubility

WLOGP
2.06
MLOGP
1.82
XLogP3
2.1
Consensus LogP
1.99
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.38
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)
-2.58

Drug-likeness / Medicinal Chemistry

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

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