4-(((tert-Butoxycarbonyl)amino)methyl)benzoic acid

HCID 853605

Notes Reactions

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Basic information

CAS: 33233-67-9
Standard SMILES: CC(C)(C)OC(=O)NCc1ccc(C(=O)O)cc1
InChIKey: LNKHBRDWRIIROP-UHFFFAOYSA-N
Molecular formula: C13H17NO4
Average molar mass: 251.28 g/mol
Monoisotopic mass: 251.11575802

Overview

See also: 4-(Aminomethyl)benzoic acid, N-BOC protected (annotation moved to).

Names & identifiers

Preferred name: 4-(((tert-Butoxycarbonyl)amino)methyl)benzoic acid
IUPAC: 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
English name: 4-[(tert-Butoxycarbonylamino)methyl]benzoic acid
Molecular formula: C13H17NO4
Molecular weight: 251.28

Names & synonyms

4-(((tert-Butoxycarbonyl)amino)methyl)benzoic acid4-{[(tert-butoxycarbonyl)amino]methyl}benzoic acidDTXSID50357455RefChem:1069620DTXCID6030851433233-67-94-(Boc-aminomethyl)benzoic acid4-[(tert-Butoxycarbonylamino)methyl]benzoic acid4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic AcidMFCD002281824-({[(tert-butoxy)carbonyl]amino}methyl)benzoic acidBoc-4-Amb-OH

Show more names

BOC-PAMB-OHBOC-PAMBBOC-AMB-OHBOC-(4)AMBZ-OHAKOS BBS-00000218BOC-HN-CH2-PH(4)-COOHBOC-P-AMINOMETHYLBENZOIC ACID(Tert-Butoxy)Carbonyl 4-Amb-OH

Benzoic acid, 4-[[[(1,1-dimethylethoxy)carbonyl]amino]methyl]-Boc-4-Amb-OH Boc-(4-aminomethyl) benzoic acidAB1182BBL0077094-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid4-((tert-butoxycarbonyl amino)methyl)benzoic acid4-[N-(t-butoxycarbonyl)-aminomethyl]benzoic acid4-(Boc-aminomethyl)benzoic acid, >=98.0% (T)

Database identifiers

CAS: 33233-67-9
PubChem CID: 853605
DTXSID: DTXSID50357455
Nikkaji: J1.094.165B

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 75.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 18
Formal charge: 0
Complexity: 301

Physicochemical properties

Melting point: 164 · 164-168 °C
Boiling point: 427.8 · 427.8±38.0 °C(Predicted)
Density: 1.178 · 1.178±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
pka: 4.25 · 4.25±0.10(Predicted)
form: Crystalline
color: Off-white
BRN: 2854286 · 2854286
Major Application: peptide synthesis
InChI: 1S/C13H17NO4/c1-13(2,3)18-12(17)14-8-9-4-6-10(7-5-9)11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)
InChIKey: LNKHBRDWRIIROP-UHFFFAOYSA-N
SMILES: CC(C)(C)OC(=O)NCc1ccc(cc1)C(O)=O
CAS DataBase Reference: 33233 · 33233-67-9(CAS DataBase Reference)
UNSPSC Code: 12352106 · 12352106
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi,Xn
Risk Statements: 22 · 22-36/37/38
Safety Statements: 22 · 22-26-36/37/39
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29242990 · 29242990
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29242990
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 22-26-36/37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Chemistry & industry

Applications · 1 item

Uses4-(Boc-aminomethyl)benzoic Acid is the Boc protected form of 4-(Aminomethyl)benzoic Acid (A615230) and is used as a reagent in the synthesis of indoleamide derivatives as EP2 antagonists with high selectivity. 4-(Boc-aminomethyl)benzoic Acid is also used as a reagent in the synthesis of aminopyridine-derived amides as nicotinamide phosphoribosyltransferase inhibitors.

Upstream & downstream products

Upstream raw materials

Downstream products

TERT-BUTYL 4-(BROMOMETHYL)BENZYLCARBAMATE tert-Butyl 4-carbamoylbenzylcarbamate (4-Methylaminomethyl-phenyl)-methanol

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

江苏吉泰肽业科技有限公司051580855088 18762539991 · [email protected]

湖北万得化工有限公司15377098680 15377098680 · [email protected]

江苏生康迈翔科技有限公司18217475093 · [email protected]

Related reactions

82 records

New reaction record

HRID 19601As reactantuspto-grants-2010_06

HRID 19616As reactantuspto-grants-2010_06

HRID 78644As reactantuspto-grants-2014_09

HRID 82713As reactantuspto-grants-2014_09

HRID 82714As reactantuspto-grants-2014_09

HRID 90426As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 94673As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 139493As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

Compound notes

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