3-(((Tert-butoxy)carbonyl)amino)benzoic acid
Grundinformationen
- CAS
111331-82-9- Standard-SMILES
CC(C)(C)OC(=O)Nc1cccc(C(=O)O)c1- InChIKey
SAPAUOFSCLCQJB-UHFFFAOYSA-N- Summenformel
- C12H15NO4
- Durchschnittliche Molmasse
- 237,25 g/mol
- Monoisotopische Masse
- 237,10010796
Namen und Bezeichner
- Bevorzugter Name
- 3-(((Tert-butoxy)carbonyl)amino)benzoic acid
- IUPAC
- 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
- Englischer Name
- Boc-3-aminobenzoic acid
- Summenformel
- C12H15NO4
- Molmasse
- 237.25
Namen und Synonyme
3-{[(tert-butoxy)carbonyl]amino}benzoic acid3-(((Tert-butoxy)carbonyl)amino)benzoic acidRefChem:488054696-169-9111331-82-9BOC-3-AMINOBENZOIC ACID3-(Boc-amino)benzoic acidBoc-3-Abz-OH3-((tert-butoxycarbonyl)amino)benzoic acid3-(BOC-AMINO)-BENZOIC ACIDMFCD00235884Boc-3-aminobenzoicacid
Weitere Namen anzeigen
BOC-M-ABZ-OHBoc-3-Abz-OH >=97.0%Boc-3-AminobenzoicAci3-(n-Boc amino)benzoic acidBOC-3-AMINOBENZOIC ACID USP/EP/BPBoc-3-aminobenzoic acid≥ 99% (HPLC)Boc-3-Abz-OH(Boc-3-aMinobenzoic Acid)
3-[(tert-butoxycarbonyl)amino]benzoic acidBoc-(3)Abz-OH3-(tert-butoxycarbonylamino)benzoic acid3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic AcidSCHEMBL2228763-tert-butyloxycarbonylaminobenzoic acid3-(tert-Butyloxycarbonylamino)benzoic acid3-(tert-Butyloxycarbonylamino)-benzoic acid
Datenbank-Bezeichner
- CAS
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,7
- Polarare Oberfläche (TPSA)
- 75,6 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 17
- Formalladung
- 0
- Komplexität
- 295
Physikochemische Eigenschaften
- Schmelzpunkt
- 195 °C · 195 °C (dec.)
- Siedepunkt
- 339.8 · 339.8±25.0 °C(Predicted)
- Dichte
- 1.242 · 1.242±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 4.15 · 4.15±0.10(Predicted)
- BRN
- 5813611 · 5813611
- Major Application
- peptide synthesis
- 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
- SMILES
- CC(C)(C)OC(=O)Nc1cccc(c1)C(O)=O
- CAS Datenbank
- 111331 · 111331-82-9(CAS DataBase Reference)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
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]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
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 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (50%)；Skin Irrit. 2 (50%)；Eye Irrit. 2A (50%)；Acute Tox. 4 (50%)；STOT SE 3 (50%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29242990
- safety_code
- 22-24/25
- hazard_class
- IRRITANT
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Anwendungen
VerwendenBoc-3-Abz-OH, is an intermediate in the synthesis of various pharmaceutical compounds, including inhibitors, and therapeutic agents. It can also be used in the preparation of conformationally-constrained cyclic peptides with biarylamine linkers.
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