Sulfamic acid, 3-phenylpropyl ester

Base Information

• Chemical Name: Sulfamic acid, 3-phenylpropyl ester
• CAS No.: 136199-49-0
• Molecular Formula: C9H13NO3S
• Molecular Weight: 215.273
• ChEMBL ID: CHEMBL1413352
• DSSTox Substance ID: DTXSID20466149
• Nikkaji Number: J1.399.971F
• Mol file: 136199-49-0.mol

Synonyms:3-phenylpropyl sulfamate;Sulfamic acid, 3-phenylpropyl ester;SMR000639342;136199-49-0;(+/-)-3-phenylpropan-1-yl sulfamate;Benzenepropanol sulfamate;MLS001075218;MLS001075459;MLS001075860;SCHEMBL9451368;CHEMBL1413352;DTXSID20466149;VPCSRUFNWWQSSP-UHFFFAOYSA-N;HMS2213C19;HMS3339I05

Chemical Property of Sulfamic acid, 3-phenylpropyl ester

Chemical Property:

• Melting Point: 56.5-57.0 °C(Solv: ethyl ether (60-29-7); hexane (110-54-3))
• Boiling Point: 369.9±35.0 °C(Predicted)
• PSA: 77.77000
• Density: 1.267±0.06 g/cm3(Predicted)
• LogP: 2.62040
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 215.06161445
• Heavy Atom Count: 14
• Complexity: 239

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CCCOS(=O)(=O)N

Technology Process of Sulfamic acid, 3-phenylpropyl ester

There total 4 articles about Sulfamic acid, 3-phenylpropyl ester which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 93.0%

3-Phenyl-1-propanol (122-97-4) → 3-phenylpropyl sulfamate (136199-49-0)

Guidance literature:

With sulphamoyl chloride; In 1-methyl-pyrrolidin-2-one; at 0 - 20 ℃; for 3h;

DOI:10.1016/S0040-4039(00)01130-8

Reference yield: 62.0%

→ 3-phenylpropyl sulfamate (136199-49-0)

Guidance literature:

With sodium hydride; In N,N-dimethyl-formamide; at 0 - 20 ℃; for 1h;

With formic acid; isocyanate de chlorosulfonyle; In N,N-dimethyl-formamide; acetonitrile; at 0 - 20 ℃;

Reference yield:

3-phenylpropyl tert-butoxycarbonylsulfamate (1375958-77-2) → phenylpropyl chloride (104-52-9) + 3-phenylpropyl sulfamate (136199-49-0)

Guidance literature:

With hydrogenchloride; In water; at 25 ℃; for 2h;

DOI:10.1021/ol3009683

upstream raw materials:

3-Phenyl-1-propanol

3-phenylpropyl tert-butoxycarbonylsulfamate

isocyanate de chlorosulfonyle

Downstream raw materials:

C₉H₁₀⁽²⁾HNO₃S

(±)-4-deuterio-4-phenyltetrahydro-1,2,3-oxathiazine 2,2-dioxide

(+/-)-4-phenyl-tetrahydro-1,2,3-oxathiazine-2,2-dioxide

2,2-dioxo-4-phenyl-2λ⁶-[1,2,3]oxathiazinane-3-carboxylic acid benzyl ester