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CAS 1342997-75-4 isobutyl (4-(hydroxymethyl)phenyl)carbamate molecular structure lightbox
CAS RN: 1342997-75-4

isobutyl (4-(hydroxymethyl)phenyl)carbamate

  • Product code: SSC-041868
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1342997-75-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1342997-75-4 / 2-methylpropyl N-[4-(hydroxymethyl)phenyl]carbamate

Standard CAS: 1342997-75-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1342997-75-4
Multi CAS
No
Molecular Formula
C12H17NO3
Molecular Weight
223.270000
Exact Mass
223.120843
SMILES
CC(C)COC(=O)NC1=CC=C(C=C1)CO
InChI
InChI=1S/C12H17NO3/c1-9(2)8-16-12(15)13-11-5-3-10(7-14)4-6-11/h3-6,9,14H,7-8H2,1-2H3,(H,13,15)
InChIKey
UYTGOCPSRSQSSQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
62.17
TPSA
58.56

LogP / Solubility

WLOGP
2.38
MLOGP
2.1
XLogP3
1.9
Consensus LogP
2.13
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
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)
-2.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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