CAS 39945-54-5 Benzyl 3-bromopropylcarbamate (HCID 254436)

Substructure search Find similar structures

Basic information

CAS: 39945-54-5
Standard SMILES: O=C(NCCCBr)OCc1ccccc1
InChIKey: QGTWQXTXRILXOV-UHFFFAOYSA-N
Molecular formula: C11H14BrNO2
Average molar mass: 272.14 g/mol
Monoisotopic mass: 271.02079079

Names & identifiers

Preferred name: Benzyl 3-bromopropylcarbamate
IUPAC: benzyl N-(3-bromopropyl)carbamate
English name: Benzyl (3-bromopropyl)carbamate
Molecular formula: C11H14BrNO2
Molecular weight: 272.14

Names & synonyms

Benzyl 3-bromopropylcarbamateRefChem:566633874-801-6Benzyl (3-bromopropyl)carbamatebenzyl N-(3-bromopropyl)carbamateN-Cbz-3-bromopropylamine(3-BROMO-PROPYL)-CARBAMIC ACID BENZYL ESTERMFCD01737871Carbamic acid, N-(3-bromopropyl)-, phenylmethyl esterbenzyl(3-bromopropyl)carbamateWLN: E3MVO1RSCHEMBL431541

Show more names

TERT-BUTYL N-(3-BROMOPROPYL)CARBAMATEN-BOC-3-BROMOPROPYLAMINE3-Bromo-N-Cbz-1-propanamine(3-bromopropyl)carbamicacidbenzylester(3-bromopropyl)-carbamicacibenzylester

orb3177149DTXSID70960460QGTWQXTXRILXOV-UHFFFAOYSA-Nbenzyl (3-bromopropyl)aminoformateNSC78814NSC-78814AKOS016007749N-Benzyloxycarbonyl-3-bromopropylamine

Database identifiers

CAS: 39945-54-5
PubChem CID: 254436
DTXSID: DTXSID70960460
Nikkaji: J1.795.379F

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 38.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 6
Heavy atoms: 15
Formal charge: 0
Complexity: 181

Physicochemical properties

Melting point: 37 · 37-39 °C
Boiling point: 379.4 · 379.4±35.0 °C(Predicted)
Density: 1.379 · 1.379±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Sealed in dry,Store in freezer, under -20°C
solubility: Chloroform (Slightly), Ethyl Acetate (Sparingly), Methanol (Slightly)
pka: 12.27 · 12.27±0.46(Predicted)
form: Solid
color: Off-White
InChI: InChI=1S/C11H14BrNO2/c12-7-4-8-13-11(14)15-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,14)
InChIKey: QGTWQXTXRILXOV-UHFFFAOYSA-N
SMILES: C(OCC1=CC=CC=C1)(=O)NCCCBr
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Safety & regulation

Safety data

F: 10-21
wgk: 3
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26
Hazard statements: H335-H315-H319
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Chemistry & industry

Applications · 1 item

UsesN-tert-Butoxycarbonyl-3-bromopropylamine, is a versatile building block used in the synthesis of various pharmaceutical and biologically active compounds. It has been shown to be utilized in the synthesis of an active anti-HIV ethidium-arginine conjugate targeted against the viral TAR RNA sequence.