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CAS 1001181-01-6 tert-butyl N-[(2,4-dimethoxyphenyl)methyl]carbamate molecular structure lightbox
CAS RN: 1001181-01-6

tert-butyl N-[(2,4-dimethoxyphenyl)methyl]carbamate

  • Product code: SSC-000475
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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 1001181-01-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1001181-01-6 / tert-butyl N-[(2,4-dimethoxyphenyl)methyl]carbamate

tert-butyl N-[(2,4-dimethoxyphenyl)methyl]carbamate | 1001181-01-6 | tert-Butyl (2,4-dimethoxybenzyl)carbamate

Standard CAS: 1001181-01-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1001181-01-6
Multi CAS
No
Molecular Formula
C14H21NO4
Molecular Weight
267.320000
Exact Mass
267.147058
SMILES
CC(C)(C)OC(=O)NCC1=C(C=C(C=C1)OC)OC
InChI
InChI=1S/C14H21NO4/c1-14(2,3)19-13(16)15-9-10-6-7-11(17-4)8-12(10)18-5/h6-8H,9H2,1-5H3,(H,15,16)
InChIKey
CJFXJAIZVMXYRB-UHFFFAOYSA-N
Synonyms
tert-butyl N-[(2,4-dimethoxyphenyl)methyl]carbamate 1001181-01-6 tert-Butyl (2,4-dimethoxybenzyl)carbamate MFCD21106254 N-Boc-2,4-dimethoxybenzylamine

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
72.62
TPSA
56.79

LogP / Solubility

WLOGP
2.73
MLOGP
2.41
XLogP3
2.4
Consensus LogP
2.51
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.41

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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