4-[(Boc-amino)methyl]benzaldehyde - CAS 156866-52-3

Catalog:	BB011271
Product Name:	4-[(Boc-amino)methyl]benzaldehyde
CAS:	156866-52-3
Synonyms:	N-[(4-formylphenyl)methyl]carbamic acid tert-butyl ester; tert-butyl N-[(4-formylphenyl)methyl]carbamate

Technical Data

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Computed Properties

IUPAC Name:	tert-butyl N-[(4-formylphenyl)methyl]carbamate
Description:	4-[(Boc-amino)methyl]benzaldehyde (CAS# 156866-52-3) is a useful research chemical.
Molecular Weight:	235.28
Molecular Formula:	C13H17NO3
Canonical SMILES:	CC(C)(C)OC(=O)NCC1=CC=C(C=C1)C=O
InChI:	InChI=1S/C13H17NO3/c1-13(2,3)17-12(16)14-8-10-4-6-11(9-15)7-5-10/h4-7,9H,8H2,1-3H3,(H,14,16)
InChI Key:	HRJJBEIFHFVBRT-UHFFFAOYSA-N
Boiling Point:	389 °C at 760 mmHg
Density:	1.108 g/cm³
MDL:	MFCD06659090
LogP:	2.91470

Publication Number	Title	Priority Date
WO-2021061803-A1	Phosphodiesterase inhibitors and use	20190923
WO-2020257235-A1	1-(4-(aminomethyl)benzyl)-2-butyl-2h-pyrazolo[3,4-c]quinolin-4-amine derivatives and related compounds as toll-like receptor (tlr) 7/8 agonists, as well as antibody drug conjugates thereof for use in cancer therapy and diagnosis	20190617
US-2020390899-A1	Aminobenzazepine compounds, immunoconjugates, and uses thereof	20190613
WO-2020252254-A1	Macromolecule-supported aminobenzazepine compounds	20190613
WO-2020252294-A1	Aminobenzazepine compounds, immunoconjugates, and uses thereof	20190613

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	262
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	235.12084340
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	235.12084340
Rotatable Bond Count:	5
Topological Polar Surface Area:	55.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9