N-Boc-1,4-butanediamine - ≥97% , CAS No.68076-36-8

CAS: 68076-36-8 Cat. No.: B102317 Molecular Weight: 188.27 Beilstein Registry Number: 1937878 EC Number: 629-298-6

GRADE & PURITY ≥97%

Synonyms

N-t-butyloxycarbonyl-1,4-diaminobutane | NH2-C4-NH-Boc | (4-Amino-butyl)-carbamic acid tert-butyl ester | (4-amino-butyl)carbamic acid tert-butyl ester | (4-aminobutyl)-carbamic acid tert-butyl ester | tert-butyl 4-aminobutylcarbamate | AKOS005146189 | FT

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Product Application：

N-Boc-1,4-diaminobutane is used in preparation of pharmacologically active compounds, preparation of spermidine analogues and in introduction of a C4-spacer. It serve as intermediates of medicine

Specifications

Synonyms

N-t-butyloxycarbonyl-1, 4-diaminobutane | NH2-C4-NH-Boc | (4-Amino-butyl)-carbamic acid tert-butyl ester | (4-amino-butyl)carbamic acid tert-butyl ester | (4-aminobutyl)-carbamic acid tert-butyl ester | tert-butyl 4-aminobutylcarbamate | AKOS005146189 | FT

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NCCCCN
• IUPAC Name: tert-butyl N-(4-aminobutyl)carbamate
• InChIKey: ZFQWJXFJJZUVPI-UHFFFAOYSA-N
• INCHI: 1S/C9H20N2O2/c1-9(2,3)13-8(12)11-7-5-4-6-10/h4-7,10H2,1-3H3,(H,11,12)
• Isomeric SMILES: CC(C)(C)OC(=O)NCCCCN
• WGK Germany: 3
• UN Number: 2735
• Molecular Weight: 188.27
• Beilstein: 1937878
• Reaxy-Rn: 1937878
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1937878&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Carbamic acids and derivatives
            • Level7 Carbamate esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Carbamic acids and derivatives
• Direct Parent: Carbamate esters
• Alternative Parents: Organic carbonic acids and derivatives Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carbamic acid ester - Carbonic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - Amine - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as carbamate esters. These are compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic acids.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

Trypanosoma brucei (78846 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Leishmania donovani (89745 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Air sensitive; Light sensitive
• Refractive Index: 1.46
• Flash Point(°F): 228°F
• Flash Point(°C): 109°C
• Molecular Weight: 188.270 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 188.152 Da
• Monoisotopic Mass: 188.152 Da
• Topological Polar Surface Area: 64.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 152.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1