N-Boc-1,3-propanediamine - ≥98% , CAS No.75178-96-0

CAS: 75178-96-0 Cat. No.: B119879 Molecular Weight: 174.24 Beilstein Registry Number: 3588328 EC Number: 628-600-3

GRADE & PURITY ≥98%

Synonyms

3- aminopropyl carbamic acid 1,1-dimethylethyl ester | 3-(Boc-amino)-propylamine | N-Boc-1,3-diaminopropane | N-mono-t-butoxycarbonyl- 1,3-diaminopropane | AM20100731 | t-butyl (3-aminopropyl)carbamate | CARBAMIC ACID, (3-AMINOPROPYL)-, 1,1-DIMETHYLETHYL

Storage

Protected from light,Room temperature,Argon charged,Cool

Shipped In

Normal

Overview

Synthesis of spermidine analogues;Preparation of pharmacologically active compounds.

Specifications

Synonyms

3- aminopropyl carbamic acid 1, 1-dimethylethyl ester | 3-(Boc-amino)-propylamine | N-Boc-1, 3-diaminopropane | N-mono-t-butoxycarbonyl- 1, 3-diaminopropane | AM20100731 | t-butyl (3-aminopropyl)carbamate | CARBAMIC ACID, (3-AMINOPROPYL)-, 1, 1-DIMETHYLETHYL

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature, Argon charged, Cool

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488192749
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192749
• Canonical Smiles: CC(C)(C)OC(=O)NCCCN
• IUPAC Name: tert-butyl N-(3-aminopropyl)carbamate
• InChIKey: POHWAQLZBIMPRN-UHFFFAOYSA-N
• INCHI: 1S/C8H18N2O2/c1-8(2,3)12-7(11)10-6-4-5-9/h4-6,9H2,1-3H3,(H,10,11)
• Isomeric SMILES: CC(C)(C)OC(=O)NCCCN
• WGK Germany: 3
• Molecular Weight: 174.24
• Beilstein: 3588328
• Reaxy-Rn: 3588328
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3588328&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

Chemical and Physical Properties

• Solubility: Solubility in Methanol almost transparency
• Sensitivity: Air Sensitive
• Refractive Index: 1.45
• Specific Rotation[α]: n20/D 1.454(lit.)
• Flash Point(°F): 228.2 °F
• Flash Point(°C): 109 °C
• Boil Point(°C): 203°C
• Melt Point(°C): 22°C
• Molecular Weight: 174.240 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 174.137 Da
• Monoisotopic Mass: 174.137 Da
• Topological Polar Surface Area: 64.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 140.000
• 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

References

1. Huihui Yuan, Jing Xue, Bin Qian, Huaying Chen, Yonggang Zhu, Minbo Lan.  (2016)  Preparation and antifouling property of polyurethane film modified by chondroitin sulfate.  APPLIED SURFACE SCIENCE,      [PMID:] [10.1016/j.apsusc.2016.10.083]