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CAS 120157-96-2 METHYL 4-((TERT-BUTOXYCARBONYLAMINO)METHYL)BENZOATE molecular structure lightbox
CAS RN: 120157-96-2

METHYL 4-((TERT-BUTOXYCARBONYLAMINO)METHYL)BENZOATE

  • Product code: SSC-020937
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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: 5g
  • 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 120157-96-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

120157-96-2 / methyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate

RefChem:1089429 | Methyl 4-((((1,1-dimethylethoxy)carbonyl)amino)methyl)benzoate | Methyl 4-(((tert-butoxycarbonyl)amino)methyl)benzoate

Standard CAS: 120157-96-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
120157-96-2
Multi CAS
Yes
Molecular Formula
C14H19NO4
Molecular Weight
265.300000
Exact Mass
265.131408
SMILES
CC(C)(C)OC(=O)NCC1=CC=C(C=C1)C(=O)OC
InChI
InChI=1S/C14H19NO4/c1-14(2,3)19-13(17)15-9-10-5-7-11(8-6-10)12(16)18-4/h5-8H,9H2,1-4H3,(H,15,17)
InChIKey
UDPLKASYJHMKIP-UHFFFAOYSA-N
Synonyms
RefChem:1089429 Methyl 4-((((1,1-dimethylethoxy)carbonyl)amino)methyl)benzoate Methyl 4-(((tert-butoxycarbonyl)amino)methyl)benzoate Methyl 4-((Tert-Butoxycarbonylamino)Methyl)Benzoate MFCD11870086

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
70.86
TPSA
64.63

LogP / Solubility

WLOGP
2.5
MLOGP
2.21
XLogP3
2.3
Consensus LogP
2.34
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.56

Drug-likeness / Medicinal Chemistry

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

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