[email protected]
CAS 111331-82-9 BOC-3-AMINOBENZOIC ACID molecular structure lightbox
CAS RN: 111331-82-9

BOC-3-AMINOBENZOIC ACID

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251217 1g / 5g / 25g / 100g / 500g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: SSC-012128
GET A QUOTE
Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 5g, 10g, 100g, 25g, 1g, 500g
  • Available purity: >98%
  • Inventory rows with stock: 6
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 111331-82-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >98% 5 In Stock Hong Kong Inquiry
10g >98% 5 In Stock Beijing Inquiry
100g >98% 5 In Stock Shanghai Inquiry
25g >98% 3 In Stock Shenzhen Inquiry
1g >98% 2 In Stock Beijing Inquiry
500g >98% 1 In Stock Beijing Inquiry

111331-82-9 / 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

3-{[(tert-butoxy)carbonyl]amino}benzoic acid | 3-(((Tert-butoxy)carbonyl)amino)benzoic acid | RefChem:488054

Standard CAS: 111331-82-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
111331-82-9
Multi CAS
Yes
Molecular Formula
C12H15NO4
Molecular Weight
237.250000
Exact Mass
237.100108
SMILES
CC(C)(C)OC(=O)NC1=CC=CC(=C1)C(=O)O
InChI
InChI=1S/C12H15NO4/c1-12(2,3)17-11(16)13-9-6-4-5-8(7-9)10(14)15/h4-7H,1-3H3,(H,13,16)(H,14,15)
InChIKey
SAPAUOFSCLCQJB-UHFFFAOYSA-N
Synonyms
3-{[(tert-butoxy)carbonyl]amino}benzoic acid 3-(((Tert-butoxy)carbonyl)amino)benzoic acid RefChem:488054 696-169-9 BOC-3-AMINOBENZOIC ACID

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
63.26
TPSA
75.63

LogP / Solubility

WLOGP
2.73
MLOGP
2.41
XLogP3
2.7
Consensus LogP
2.61
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
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)
-2.23

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us