CAS 111331-82-9 3-(((Tert-butoxy)carbonyl)amino)benzoic acid (HCID 854162)

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Basic information

CAS: 111331-82-9
Standard SMILES: CC(C)(C)OC(=O)Nc1cccc(C(=O)O)c1
InChIKey: SAPAUOFSCLCQJB-UHFFFAOYSA-N
Molecular formula: C12H15NO4
Average molar mass: 237.25 g/mol
Monoisotopic mass: 237.10010796

Names & identifiers

Preferred name: 3-(((Tert-butoxy)carbonyl)amino)benzoic acid
IUPAC: 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
English name: Boc-3-aminobenzoic acid
Molecular formula: C12H15NO4
Molecular weight: 237.25

Names & synonyms

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

Show more names

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

Database identifiers

CAS: 111331-82-9
PubChem CID

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 75.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 295

Physicochemical properties

Melting point: 195 °C · 195 °C (dec.)
Boiling point: 339.8 · 339.8±25.0 °C(Predicted)
Density: 1.242 · 1.242±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 4.15 · 4.15±0.10(Predicted)
Appearance: White to off-white Solid
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 DataBase Reference: 111331 · 111331-82-9(CAS DataBase Reference)
UNSPSC Code: 12352209 · 12352209
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07

Safety & regulation

GHS classification

GHS Classification · 5 items

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.

Hazard information

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%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29242990
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 22-24/25
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids

Chemistry & industry

Applications · 1 item

UsesBoc-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.