N,N-dimethyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosan-13-amine

• ChemBase ID: 141330
• Molecular Formular: C22H38NO2P
• Molecular Mass: 379.516381
• Monoisotopic Mass: 379.26401609
• SMILES: CN(C)P1OC2CCC3CCCCC3C2C2C3CCCCC3CCC2O1
• Canonical SMILES: CN(P1OC2CCC3C(C2C2C(O1)CCC1C2CCCC1)CCCC3)C
• InChI: InChI=1S/C22H38NO2P/c1-23(2)26-24-19-13-11-15-7-3-5-9-17(15)21(19)22-18-10-6-4-8-16(18)12-14-20(22)25-26/h15-22H,3-14H2,1-2H3
• InChIKey: LDNJQMOJONDRRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosan-13-amine
• IUPAC Traditional name: N,N-dimethyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosan-13-amine
• Synonyms: (11bS)-N,N-dimethyl-8,9,10,11,12,13,14,15-octahydrodinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-amine; (S)-MonoPhos®; (S)-(+)-(3,5-Dioxa-4-phosphacyclohepta[2,1-a;3,4- a′]dinaphthalen-4-yl)dimethylamine; (R)-MonoPhos®; (R)-(-)-(3,5-Dioxa-4-phosphacyclohepta[2,1-a:3,4-a′]dinaphthalen-4-yl)dimethylamine; (11bS)-N,N-二甲基-8,9,10,11,12,13,14,15-八氢二萘并[2,1-d:1′,2′-f][1,3,2]二噁磷杂庚英-4-胺; (S)-磷酸苯丙胺; (S)-(+)-(3,5-二氧-4-磷-环庚并[2,1-a;3,4- a′]二萘-4-基)二甲胺; (R)-磷酸苯丙胺; (R)-(-)-(3,5-二氧-4-磷-环庚并[2,1-a:3,4-a′]二萘-4-基)二甲胺

Database IDs

• CAS Number: 389130-06-7; 185449-80-3; 157488-65-8
• MDL Number: MFCD03426988; MFCD04117692
• PubChem SID: 24884968; 24884967; 162235564
• PubChem CID: 71310602

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1833706
• LogD (pH = 7.4): 4.769755
• Log P: 5.0808
• Molar Refractivity: 107.7846 cm^3
• Polarizability: 43.234272 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 190 °C (dec.); 86-94 °C
• Optical Rotation: [α]22/D -282.0°, c = 1 in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C22H18NO2P; C22H26NO2P

DETAILS

Sigma Aldrich - 668206

Packaging
1, 5 g in glass bottle
250 mg in glass bottle
Legal Information
Sold under license from DSM for research purposes only.
MonoPhos is a registered trademark of DSM IP Assets B.V.
Application
DSM MonoPhos Family of Highly Efficient Privileged Ligands

Sigma Aldrich - 685569

Packaging
100, 500 mg in glass bottle
Legal Information
Sold under license from DSM for research purposes only.
Application
DSM MonoPhos Family of Highly Efficient Privileged Ligands

Sigma Aldrich - 668192

Packaging
1, 5 g in glass bottle
250 mg in glass bottle
Legal Information
Sold under license from DSM for research purposes only.
MonoPhos is a registered trademark of DSM IP Assets B.V.
Application
DSM MonoPhos Family of Highly Efficient Privileged Ligands