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CAS 139975-98-7 CarbaMic acid, (4-hydroxy-2-naphthalenyl)-, 1,1-diMethylethyl ester molecular structure lightbox
CAS RN: 139975-98-7

CarbaMic acid, (4-hydroxy-2-naphthalenyl)-, 1,1-diMethylethyl ester

  • Product code: SSC-050439
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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 139975-98-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

139975-98-7 / tert-butyl N-(4-hydroxynaphthalen-2-yl)carbamate

Standard CAS: 139975-98-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
139975-98-7
Multi CAS
No
Molecular Formula
C15H17NO3
Molecular Weight
259.300000
Exact Mass
259.120843
SMILES
CC(C)(C)OC(=O)NC1=CC2=CC=CC=C2C(=C1)O
InChI
InChI=1S/C15H17NO3/c1-15(2,3)19-14(18)16-11-8-10-6-4-5-7-12(10)13(17)9-11/h4-9,17H,1-3H3,(H,16,18)
InChIKey
XWWZYXSURXSRAH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.27
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
75.47
TPSA
58.56

LogP / Solubility

WLOGP
3.89
MLOGP
3.43
XLogP3
2.9
Consensus LogP
3.41
Log S (ESOL)
-4.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.54

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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