CAS 263021-30-3|4-[(tert-butoxycarbonyl)(methyl)amino]benzoic acid|4-{[(tert-butoxy)carbonyl](methyl)amino}benzoic acid|Boc-4-methylaminobenzoic acid|4-N-Boc-N-methylaminobenzoic Acid|4-[(tert-Butox...

General Information

Structure

Molecular Formula

C₁₃H₁₇NO₄

Molecular Mass

251.27838

Exact Mass

251.11575803

Charge

InChI

InChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14(4)10-7-5-9(6-8-10)11(15)16/h5-8H,1-4H3,(H,15,16)

InChIKey

VRQKKKZQZSNRKD-UHFFFAOYSA-N

Canonic Smiles

CN(c1ccc(cc1)C(=O)O)C(=O)OC(C)(C)C

Isomeric Smiles

c1cc(ccc1N(C)C(=O)OC(C)(C)C)C(=O)O

Calculated Properties

JChem

Acid pKa

4.1028895

H Acceptors

H Donor

LogD (pH = 5.5)

0.9948688

LogD (pH = 7.4)

-0.6912656

Log P

2.405856

Molar Refractivity

66.7223

Polarizability

25.623816

Polar Surface Area

66.84

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

4-[(tert-butoxycarbonyl)(methyl)amino]benzoic acid

IUPAC name

4-{[(tert-butoxy)carbonyl](methyl)amino}benzoic acid

Synonyms

Boc-4-methylaminobenzoic acid4-N-Boc-N-methylaminobenzoic Acid4-[(tert-Butoxycarbonyl)-(methyl)amino]benzoic Acid4-[N-(tert-Butoxycarbonyl)-N-methylamino]benzoic Acid4-[[(1,1-Dimethylethoxy)carbonyl]methylamino]benzoic Acid4-(N-Boc-methylamino)benzoic acid4-(N-Boc-甲基氨)苯甲酸

Names and Identifiers

Registration numbers

PubChem CID

PubChem SID

CAS Number

MDL Number

Registration numbers

Properties