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CAS 112918-77-1 METHYL 2-(4-(TERT-BUTOXYCARBONYLAMINO)PHENYL)ACETATE molecular structure lightbox
CAS RN: 112918-77-1

METHYL 2-(4-(TERT-BUTOXYCARBONYLAMINO)PHENYL)ACETATE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251108 1g In stock Shanghai Inquiry
  • Product code: SSC-013181
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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 112918-77-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

112918-77-1 / methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetate

Methyl 2-(4-((tert-butoxycarbonyl)amino)phenyl)acetate | Methyl 4-(Boc-amino)phenylacetate | 4-BOC-aminophenylacetic acid, methyl ester

Standard CAS: 112918-77-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
112918-77-1
Multi CAS
Yes
Molecular Formula
C14H19NO4
Molecular Weight
265.300000
Exact Mass
265.131408
SMILES
CC(C)(C)OC(=O)NC1=CC=C(C=C1)CC(=O)OC
InChI
InChI=1S/C14H19NO4/c1-14(2,3)19-13(17)15-11-7-5-10(6-8-11)9-12(16)18-4/h5-8H,9H2,1-4H3,(H,15,17)
InChIKey
SWVCXLXHFUCMFW-UHFFFAOYSA-N
Synonyms
Methyl 2-(4-((tert-butoxycarbonyl)amino)phenyl)acetate Methyl 4-(Boc-amino)phenylacetate 4-BOC-aminophenylacetic acid, methyl ester MFCD18459353 Methyl 2-(4-(tert-butoxycarbonylamino)phenyl)acetate

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
72.02
TPSA
64.63

LogP / Solubility

WLOGP
2.75
MLOGP
2.43
XLogP3
2.3
Consensus LogP
2.49
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
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)
-2.39

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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