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CAS 1064048-70-9 tert-butyl ((1-benzhydrylazetidin-3-yl)Methyl)(Methyl)carbaMate molecular structure lightbox
CAS RN: 1064048-70-9

tert-butyl ((1-benzhydrylazetidin-3-yl)Methyl)(Methyl)carbaMate

  • Product code: SSC-008078
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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 1064048-70-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1064048-70-9 / tert-butyl N-[(1-benzhydrylazetidin-3-yl)methyl]-N-methylcarbamate

tert-Butyl ((1-benzhydrylazetidin-3-yl)methyl)(methyl)carbamate | MFCD30185068 | tert-butyl N-{[1-(diphenylmethyl)azetidin-3-yl]methyl}-N-methylcarbamate

Standard CAS: 1064048-70-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1064048-70-9
Multi CAS
No
Molecular Formula
C23H30N2O2
Molecular Weight
366.500000
Exact Mass
366.230728
SMILES
CC(C)(C)OC(=O)N(C)CC1CN(C1)C(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C23H30N2O2/c1-23(2,3)27-22(26)24(4)15-18-16-25(17-18)21(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,18,21H,15-17H2,1-4H3
InChIKey
PTZNHGUSSATYQK-UHFFFAOYSA-N
Synonyms
tert-Butyl ((1-benzhydrylazetidin-3-yl)methyl)(methyl)carbamate MFCD30185068 tert-butyl N-{[1-(diphenylmethyl)azetidin-3-yl]methyl}-N-methylcarbamate N-Boc-1-(1-benzhydryl-3-azetidinyl)-N-methylmethanamine tert-butyl N-[(1-benzhydrylazetidin-3-yl)methyl]-N-methylcarbamate

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
108.65
TPSA
32.78

LogP / Solubility

WLOGP
4.57
MLOGP
4.05
XLogP3
4.4
Consensus LogP
4.34
Log S (ESOL)
-4.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.44
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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