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CAS 168827-91-6 benzyl (S)-(4-hydroxybutan-2-yl)carbamate molecular structure lightbox
CAS RN: 168827-91-6

benzyl (S)-(4-hydroxybutan-2-yl)carbamate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251013 0.25g / 0.5g / 1g Out of stock 5-7 business days Inquiry
  • Product code: LINS926832
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168827-91-6 / benzyl N-[(2S)-4-hydroxybutan-2-yl]carbamate

Standard CAS: 168827-91-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
168827-91-6
Multi CAS
No
Molecular Formula
C12H17NO3
Molecular Weight
223.270000
Exact Mass
223.120843
SMILES
C[C@@H](CCO)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C12H17NO3/c1-10(7-8-14)13-12(15)16-9-11-5-3-2-4-6-11/h2-6,10,14H,7-9H2,1H3,(H,13,15)/t10-/m0/s1
InChIKey
ZLDCAJWAPVPCFY-JTQLQIEISA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
60.93
TPSA
58.56

LogP / Solubility

WLOGP
1.68
MLOGP
1.48
XLogP3
1.5
Consensus LogP
1.55
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.11
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)
-2.89

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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