3-(Aminomethyl)benzeneboronic acid, N-BOC protected

HCID 3684686

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Basic information

CAS: 199609-62-6
Standard SMILES: CC(C)(C)OC(=O)NCc1cccc(B(O)O)c1
InChIKey: YHAQUGOSDQZIMA-UHFFFAOYSA-N
Molecular formula: C12H18BNO4
Average molar mass: 251.09 g/mol
Monoisotopic mass: 251.13288846

Names & identifiers

Preferred name: 3-(Aminomethyl)benzeneboronic acid, N-BOC protected
IUPAC: [3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid
English name: 3-((N-Boc-amino)methyl)phenylboronic acid
Molecular formula: C12H18BNO4
Molecular weight: 251.09

Names & synonyms

3-(Aminomethyl)benzeneboronic acid, N-BOC protectedRefChem:494127695-771-9199609-62-63-(N-Boc-aminomethyl)phenylboronic acid(3-(((tert-Butoxycarbonyl)amino)methyl)phenyl)boronic acid3-((N-Boc-amino)methyl)phenylboronic acid3-((tert-butoxycarbonylamino)methyl)phenylboronic acidMFCD06246052[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic Acid3-N-(BOC)aminomethylphenylboronic acidCarbamic acid, N-[(3-boronophenyl)methyl]-, C-(1,1-dimethylethyl) ester

Show more names

N-BOC protected 97%3-[(Boc-amino)methyl]phenylboronic Acid3-(Boc-aMinoMethyl)benzeneboronic acid, 97%3-N-(BOC)aminomethylphenylboronic acid - [B1972]3-(Aminomethyl)benzeneboronicacid,N-BOCprotected97%

[3-[(tert-butoxycarbonylamino)methyl]phenyl]boronic acid3-(TERT-BUTOXYCARBONYLAMINOMETHYL)PHENYLBORONIC ACID[3-({[(tert-butoxy)carbonyl]amino}methyl)phenyl]boronic acid(3-{[(Tert-butoxycarbonyl)amino]methyl}phenyl)boronic acid3-[(tert-butoxycarbonylamino)methyl]phenylboronic acid3-(n-boc-aminomethyl)benzeneboronic acidn-boc-3-(aminomethyl)benzeneboronic acid[3-(N-Boc-Aminomethyl)phenyl]boronic acid

Database identifiers

CAS: 199609-62-6
PubChem CID: 3684686
DTXSID: DTXSID70395016
EC Number: 695-771-9
Nikkaji: J979.450F

Properties

Computed structural properties

Topological polar surface area: 78.8 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 18
Formal charge: 0
Complexity: 278

Physicochemical properties

Melting point: 188 · 188-190°C
Density: 1.15 · 1.15±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 8.41 · 8.41±0.10(Predicted)
form: solid
InChI: 1S/C12H18BNO4/c1-12(2,3)18-11(15)14-8-9-5-4-6-10(7-9)13(16)17/h4-7,16-17H,8H2,1-3H3,(H,14,15)
InChIKey: YHAQUGOSDQZIMA-UHFFFAOYSA-N
SMILES: CC(C)(C)OC(=O)NCc1cccc(c1)B(O)O
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38-43
Safety Statements: 26 · 26-36/37/39-36/37
WGK Germany: 3 · WGK 3
HazardClass: IRRITANT
HS Code: 2931900090 · 2931900090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 1 · Skin Sens. 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.