P-(1-(Butylamino)-1-methylethyl)phosphinic acid

C7H18NO2PCAS 17316-67-5179.20 g/mol

Open in Covalent MOL file
NHPHOOH
Secondary amine

Properties

Molecular formula
C7H18NO2P
Molar mass
179.20 g/mol
Exact mass
179.1075 Da
Melting point
219 °C
logP
1.58Crippen estimate
Polar surface area
49.3 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
5

Hazards

Warning
Irritant (GHS07)

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number
17316-67-5
SMILES
CCCCNC(C)(C)[PH](=O)O
InChIKey
WCXWARPXYQCRPP-UHFFFAOYSA-N
InChI
InChI=1S/C7H18NO2P/c1-4-5-6-8-7(2,3)11(9)10/h8,11H,4-6H2,1-3H3,(H,9,10)
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 4.00 (br s, 1H), 2.62 (t, J = 7.0 Hz, 2H), 1.51 (quint, J = 7.0 Hz, 2H), 1.40 (s, 6H), 1.27 (sext, J = 7.0 Hz, 2H), 1.20 (br s, 1H), 0.86 (t, J = 7.0 Hz, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 59.6, 46.4, 34.7, 21.9, 20.5, 13.7.
[M + H]+
[M + H]+ Calcd for C7H19NO2P 180.1148
[M + Na]+
[M + Na]+ Calcd for C7H18NNaO2P 202.0967
[M − H]−
[M − H]− Calcd for C7H17NO2P 178.1002
Elemental analysis
Anal. Calcd for C7H18NO2P: C, 46.92; H, 10.13; N, 7.82.

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • P-[1-(Butylamino)-1-methylethyl]phosphinic acid
  • Phosphinic acid, P-[1-(butylamino)-1-methylethyl]-
  • Phosphinic acid, [1-(butylamino)-1-methylethyl]-
  • 1-(Butylamino)-1-methylethylphosphonous acid
  • Butaphosphan
  • Butafosfan
  • (1-Butylamino-1-methyl-ethyl)-phosphinic acid
  • [2-(Butylamino)propan-2-yl]phosphinic acid

Work with P-(1-(Butylamino)-1-methylethyl)phosphinic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Dibutylamine111-92-233 % similar 5-Methyl-5-nonanol33933-78-732 % similar Butylethanolamine111-75-131 % similar Dibutylurea1792-17-231 % similar Methylbutylamine110-68-931 % similar Ethylbutylamine13360-63-930 % similar 2-Methyl-L-proline42856-71-330 % similar H-alpha-Me-D-pro-oh63399-77-930 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook