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CAS 1044597-03-6 (R)-6,8-difluorochroman-3-amine (2R,3R)-2,3-dihydroxysuccinate molecular structure lightbox
CAS RN: 1044597-03-6

(R)-6,8-difluorochroman-3-amine (2R,3R)-2,3-dihydroxysuccinate

  • Product code: SSC-006217
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1044597-03-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

1044597-03-6 / (3R)-6,8-difluoro-3,4-dihydro-2H-chromen-3-amine;(2R,3R)-2,3-dihydroxybutanedioic acid

(R)-6,8-difluorochroman-3-amine (2R,3R)-2,3-dihydroxysuccinate | (2R,3R)-2,3-dihydroxybutanedioic acid; (3R)-6,8-difluoro-3,4-dihydro-2H-1-benzopyran-3-amine | MFCD24387153

Standard CAS: 1044597-03-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1044597-03-6
Multi CAS
No
Molecular Formula
C13H15F2NO7
Molecular Weight
335.260000
Exact Mass
335.081658
SMILES
C1[C@H](COC2=C1C=C(C=C2F)F)N.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
InChI
InChI=1S/C9H9F2NO.C4H6O6/c10-6-1-5-2-7(12)4-13-9(5)8(11)3-6;5-1(3(7)8)2(6)4(9)10/h1,3,7H,2,4,12H2;1-2,5-6H,(H,7,8)(H,9,10)/t7-;1-,2-/m11/s1
InChIKey
KFFVIGZTINBPML-NWAAXCJESA-N
Synonyms
(R)-6,8-difluorochroman-3-amine (2R,3R)-2,3-dihydroxysuccinate (2R,3R)-2,3-dihydroxybutanedioic acid; (3R)-6,8-difluoro-3,4-dihydro-2H-1-benzopyran-3-amine MFCD24387153 (3R)-6,8-Difluoro-3,4-dihydro-2H-1-benzopyran-3-amine Tartrate C13H15F2NO7

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
5
Molar refractivity
70.82
TPSA
150.31

LogP / Solubility

WLOGP
-0.9
MLOGP
-0.77
XLogP3
-0.9
Consensus LogP
-0.86
Log S (ESOL)
-1.35
Class (ESOL)
Soluble
Log S (Ali)
-1.66
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.46
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4

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