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CAS 170853-04-0 TERT-BUTYL 3-FORMYLBENZYLCARBAMATE molecular structure lightbox
CAS RN: 170853-04-0

TERT-BUTYL 3-FORMYLBENZYLCARBAMATE

  • Product code: SSC-075253
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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: ＞97%
  • 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 170853-04-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

170853-04-0 / tert-butyl N-[(3-formylphenyl)methyl]carbamate

Standard CAS: 170853-04-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
170853-04-0
Multi CAS
No
Molecular Formula
C13H17NO3
Molecular Weight
235.280000
Exact Mass
235.120843
SMILES
CC(C)(C)OC(=O)NCC1=CC(=CC=C1)C=O
InChI
InChI=1S/C13H17NO3/c1-13(2,3)17-12(16)14-8-10-5-4-6-11(7-10)9-15/h4-7,9H,8H2,1-3H3,(H,14,16)
InChIKey
JORXNWZTJLYRQA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.9
TPSA
55.4

LogP / Solubility

WLOGP
2.52
MLOGP
2.23
XLogP3
1.9
Consensus LogP
2.22
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
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)
-2.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P270, P273, P301+P317, P330, P391, and P501

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